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| Targets |
4-Nitro-3-(trifluoromethyl)aniline has been reported to show bioactivities related to blocking the entry of the Ebola virus, with AC₅₀ values ranging from nanomolar to micromolar levels. This suggests potential inhibitory effects on the viral entry process. The compound has also been shown to be carcinogenic in both animals and humans. Its distinct trifluoromethyl and nitro substituents enhance its biological activity, making it suitable for research applications involving enzyme inhibition. The primary mechanism of action appears to involve interaction with viral entry pathways, though the specific molecular targets have not been fully elucidated.
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| ln Vitro |
Another name for 4-nitro-3-trifluoromethylaniline is 5-amino-2-nitrotrifluorotoluene.
In vitro, 4-nitro-3-(trifluoromethyl)aniline has demonstrated activity in assays related to Ebola virus entry inhibition. The compound shows AC₅₀ values ranging from nanomolar to micromolar levels across different screening channels, indicating potent inhibitory effects on the viral entry process. It is also used as a biochemical reagent in various experimental applications, including enzyme inhibition studies and pharmacological research. The compound's nitro and trifluoromethyl groups confer unique electronic properties that influence its interactions with biological targets. Cellular assays typically evaluate its effects on viral entry or enzyme activity. |
| ln Vivo |
In vivo data for 4-nitro-3-(trifluoromethyl)aniline is limited, though the compound has been identified as carcinogenic in both animals and humans. As a research reagent rather than a therapeutic agent, it is not intended for human or veterinary applications. The compound is classified for research use only. Any in vivo effects would likely relate to its potential carcinogenicity and toxicity rather than therapeutic efficacy. The compound's primary value lies in its use as a building block for pharmaceutical and agrochemical synthesis and as a tool for studying viral entry mechanisms.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for 4-nitro-3-(trifluoromethyl)aniline typically evaluate its inhibitory activity against viral entry or specific enzymes. The compound is soluble in DMSO at 55 mg/mL (266.83 mM). A typical assay protocol involves preparing stock solutions in DMSO and diluting to working concentrations in assay buffer. For Ebola virus entry inhibition studies, the compound is tested across a range of concentrations (typically 0.1 nM to 100 μM) using appropriate cell-based screening platforms. AC₅₀ values are calculated from dose-response curves. The compound can also be evaluated for enzyme inhibition using standard biochemical assays with purified enzymes and chromogenic or fluorogenic substrates.
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| Cell Assay |
Cellular assays for 4-nitro-3-(trifluoromethyl)aniline typically involve evaluating its effects on viral entry or enzyme activity in cultured cells. A standard protocol includes culturing appropriate cell lines (e.g., Vero E6 cells for Ebola virus studies) in growth medium at 37°C with 5% CO₂. Cells are seeded in multi-well plates and treated with varying concentrations of the compound (typically 0.1 nM to 100 μM) for 24-72 hours. Viral entry inhibition is assessed using appropriate reporter systems or by measuring viral replication. The compound's AC₅₀ values are determined from dose-response curves. Cytotoxicity is also evaluated in parallel using standard viability assays such as MTT or CellTiter-Glo.
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| Animal Protocol |
In vivo animal studies for 4-nitro-3-(trifluoromethyl)aniline are not standard, as it is a research reagent rather than a therapeutic candidate. The compound is classified as carcinogenic in both animals and humans, suggesting that any animal studies would likely be toxicological evaluations rather than efficacy studies. The compound is available as a powder and should be stored at -20°C for long-term stability. For in vivo formulation, the compound can be dissolved in DMSO and further diluted in appropriate vehicles such as PEG300 and Tween 80. Dosing and administration protocols would depend on the specific research objectives.
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| ADME/Pharmacokinetics |
Metabolism / Metabolites
Known metabolites of 4-nitro-3-(trifluoromethyl)aniline include N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide and 2-amino-5-nitro-4-(trifluoromethyl)phenol. Pharmacokinetic data for 4-nitro-3-(trifluoromethyl)aniline is limited, as it is a research reagent rather than a pharmaceutical agent. The compound has a molecular weight of 206.12 g/mol and is a solid at room temperature. It is soluble in DMSO at 55 mg/mL. Storage conditions include powder at -20°C for up to 3 years and in solvent at -80°C for up to 1 year. The compound's nitro and trifluoromethyl groups suggest it may have moderate lipophilicity and potential for metabolic reduction of the nitro group. However, specific ADME data is not available in the public literature. |
| Toxicity/Toxicokinetics |
4-Nitro-3-(trifluoromethyl)aniline has been identified as carcinogenic in both animals and humans. The compound is classified for research use only and is not intended for human or veterinary applications. Standard safety precautions include handling with appropriate personal protective equipment (gloves, lab coat, safety goggles) in a well-ventilated area. The compound should be stored as a powder at -20°C for long-term stability. Acute toxicity data is not readily available in the public literature, though the compound's carcinogenic potential suggests that chronic exposure should be avoided. No specific LD₅₀ values or detailed toxicological profiles are available in the public domain.
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| Additional Infomation |
The main metabolites of flutamide
4-Nitro-3-(trifluoromethyl)aniline (CAS 393-11-3) is a biochemical reagent with the molecular formula C₇H₅F₃N₂O₂. It is also known as 5-Amino-2-nitrobenzotrifluoride and has a purity of up to 99.98%. The compound shows bioactivities related to blocking Ebola virus entry with AC₅₀ values from nanomolar to micromolar levels. It is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. The compound is available from multiple commercial suppliers in various pack sizes. No clinical trials or approved drug status exist for this compound as it is not a therapeutic agent. Its applications are limited to research and chemical synthesis. |
| Molecular Formula |
C7H5F3N2O2
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| Molecular Weight |
206.12
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| Exact Mass |
206.03
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| CAS # |
393-11-3
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| PubChem CID |
94955
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| Appearance |
Light yellow to yellow solid powder
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| Density |
1.5±0.1 g/cm3
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| Boiling Point |
326.4±42.0 °C at 760 mmHg
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| Melting Point |
125-129 °C(lit.)
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| Flash Point |
151.2±27.9 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.525
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| LogP |
2.9
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
14
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| Complexity |
226
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| Defined Atom Stereocenter Count |
0
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| SMILES |
FC(C1C([H])=C(C([H])=C([H])C=1[N+](=O)[O-])N([H])[H])(F)F
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| InChi Key |
UTKUVRNVYFTEHF-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2
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| Chemical Name |
4-nitro-3-(trifluoromethyl)aniline
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.8515 mL | 24.2577 mL | 48.5154 mL | |
| 5 mM | 0.9703 mL | 4.8515 mL | 9.7031 mL | |
| 10 mM | 0.4852 mL | 2.4258 mL | 4.8515 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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