| Size | Price | Stock | Qty |
|---|---|---|---|
| 250g |
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| Other Sizes |
| Targets |
3,5-Di(trifluoromethyl)aniline does not have a defined primary drug target as it is a chemical reagent and synthetic building block rather than a therapeutic agent. However, aniline derivatives and trifluoromethyl-containing compounds are important in medicinal chemistry. The trifluoromethyl group is a common pharmacophore that enhances metabolic stability, lipophilicity, and binding affinity to target proteins. Compounds synthesized using this aniline as a building block may target various enzymes or receptors. The electron-withdrawing nature of the trifluoromethyl groups modulates the reactivity of the aniline nitrogen.
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| ln Vitro |
3,5-bis(trifluoromethyl)aniline is employed in the synthesis of Schiff base, 5,7-bis(trifluoromethyl)aniline, N-[2-hydroxy-1-naphthylene]-3,5-bis(trifluoromethyl)aniline, and others. Additionally, it is employed in the hydroamination reaction catalyzed by titanium to create N,N?-bis[3,5-bis(trifluoromethyl) Phenyl]thiourea, an organic catalyst, and N-1-phenylethyl-3,5-bis(trifluoromethyl)aniline.
As a synthetic reagent, 3,5-Di(trifluoromethyl)aniline is not typically evaluated for direct in vitro biological activity against specific molecular targets. Aniline derivatives in general have been studied for their biological activities, but the parent compound is used primarily as a chemical tool rather than a bioactive molecule. Its activity in biological assays would depend on the specific context and concentration. The compound's utility lies in its ability to introduce the 3,5-di(trifluoromethyl)phenyl moiety into drug candidates. |
| ln Vivo |
In vivo activity data for 3,5-Di(trifluoromethyl)aniline itself is not available, as the compound is not intended for therapeutic use. Drug candidates synthesized using this aniline as a building block may be evaluated in animal models for various indications, but the biological activity is attributed to the final drug molecule rather than the aniline reagent. The trifluoromethyl groups are often incorporated to improve the pharmacokinetic properties of drug candidates.
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| Enzyme Assay |
Cell-free biochemical assays involving 3,5-Di(trifluoromethyl)aniline typically focus on its use as a synthetic reagent. In organic synthesis, the compound can be used as a building block for the preparation of various derivatives. A standard protocol for amidation involves treating the aniline with carboxylic acids or acid chlorides in the presence of a coupling agent and a base in an appropriate solvent such as DMF or DCM. The amino group can also be used for diazotization, reductive amination, or other transformations. The compound's electron-withdrawing trifluoromethyl groups reduce the nucleophilicity of the aniline nitrogen. Reactions are monitored by TLC and products are characterized by NMR and mass spectrometry.
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| Cell Assay |
Cell-based assays are not typically performed with 3,5-Di(trifluoromethyl)aniline as the compound is a chemical reagent rather than a drug candidate. For compounds synthesized from this reagent, standard cell-based protocols would apply depending on the target indication. For example, cancer cell lines may be treated with the synthesized compound at various concentrations for 24-72 hours, and cell viability assessed by MTT or CellTiter-Glo assays. The aniline reagent itself may be used as a control.
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| Animal Protocol |
In vivo studies are not typically conducted with 3,5-Di(trifluoromethyl)aniline itself. For drug candidates synthesized using this reagent, standard in vivo efficacy studies involve rodent models of the target disease. A typical protocol includes oral or intravenous administration of the test compound at various doses, with monitoring of disease progression through appropriate endpoints. The trifluoromethyl groups can improve metabolic stability and oral bioavailability of drug candidates.
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| ADME/Pharmacokinetics |
As a chemical reagent rather than a drug, comprehensive pharmacokinetic data for 3,5-Di(trifluoromethyl)aniline is not available. The compound's molecular weight is 229.12 g/mol. The compound is a liquid at room temperature and is insoluble in water. For drug molecules synthesized from this reagent, ADME properties depend on the final structure. The trifluoromethyl groups increase lipophilicity and metabolic stability.
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| Toxicity/Toxicokinetics |
Toxicological data specific to 3,5-Di(trifluoromethyl)aniline is limited. As with all anilines and chemical reagents, standard laboratory safety precautions should be observed when handling this compound. The compound may cause irritation upon skin or eye contact, and inhalation of vapors should be avoided. For drug candidates synthesized using this reagent, comprehensive toxicological evaluation is required as part of the drug development process.
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| Additional Infomation |
3,5-Di(trifluoromethyl)aniline is a research chemical and synthetic reagent rather than an approved pharmaceutical agent. No clinical trials or regulatory approvals exist for this compound itself. It is commercially available from various chemical suppliers for research purposes only. The compound's primary value lies in its utility as a building block in organic synthesis for the introduction of the 3,5-di(trifluoromethyl)phenyl moiety into drug candidates and other compounds. The trifluoromethyl groups enhance metabolic stability, lipophilicity, and binding affinity, making this aniline a valuable reagent for medicinal chemistry and drug discovery.
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| Molecular Formula |
C8H5F6N
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|---|---|
| Molecular Weight |
229.13
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| Exact Mass |
229.032
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| CAS # |
328-74-5
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| PubChem CID |
9480
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| Appearance |
Colorless to light yellow liquid（Density：1.467 g/cm3）
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
175.5±40.0 °C at 760 mmHg
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| Melting Point |
3ºC
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| Flash Point |
70.0±18.0 °C
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| Vapour Pressure |
1.1±0.3 mmHg at 25°C
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| Index of Refraction |
1.423
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| LogP |
4.12
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
15
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| Complexity |
198
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| Defined Atom Stereocenter Count |
0
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| SMILES |
NC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
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| InChi Key |
CDIDGWDGQGVCIB-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2
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| Chemical Name |
3,5-bis(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 | 4.3643 mL | 21.8217 mL | 43.6433 mL | |
| 5 mM | 0.8729 mL | 4.3643 mL | 8.7287 mL | |
| 10 mM | 0.4364 mL | 2.1822 mL | 4.3643 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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