3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

• ChemBase ID: 69074
• Molecular Formular: C11H10F3N3
• Molecular Mass: 241.2124096
• Monoisotopic Mass: 241.082682
• SMILES: Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C
• Canonical SMILES: Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C
• InChI: InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3
• InChIKey: WWTGXYAJVXKEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
• Synonyms: 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline; 3-Amino-5-(4-methyl-1H-imidazol-1-yl)benzotrifluoride; 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline; 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzenamine; 1-(3-Amino-5-trifluoromethylphenyl)-4-methylimidazole; 3-(4-Methyl-1H-imidazol-1-yl)-5-trifluoromethylaniline

Database IDs

• CAS Number: 641571-11-1
• MDL Number: MFCD11846236
• PubChem SID: 162034803
• PubChem CID: 12002825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2412062
• LogD (pH = 7.4): 1.8868521
• Log P: 1.916703
• Molar Refractivity: 69.272 cm^3
• Polarizability: 21.390587 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Beige Solid
• Melting Point: 124-126°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - M313065

Intermediate in the preparation of Nilotinib.

REFERENCES

• Zhang, G., et al.: Bioorg. Med. Chem. Lett., 19, 6691 (2009)
• Seeliger, M., et al.: Cancer Res., 69, 2384 (2009)