4-(1H-imidazol-1-yl)-2-(trifluoromethyl)aniline

• ChemBase ID: 259552
• Molecular Formular: C10H8F3N3
• Molecular Mass: 227.1858296
• Monoisotopic Mass: 227.06703193
• SMILES: c1(C(F)(F)F)cc(n2cncc2)ccc1N
• Canonical SMILES: Nc1ccc(cc1C(F)(F)F)n1cncc1
• InChI: InChI=1S/C10H8F3N3/c11-10(12,13)8-5-7(1-2-9(8)14)16-4-3-15-6-16/h1-6H,14H2
• InChIKey: OXCRZVJIMYTILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(imidazol-1-yl)-2-(trifluoromethyl)aniline
• Synonyms: 4-(1H-imidazol-1-yl)-2-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD09044735
• PubChem SID: 164315462
• PubChem CID: 16772420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71744055
• LogD (pH = 7.4): 1.3225075
• Log P: 1.3605
• Molar Refractivity: 64.6805 cm^3
• Polarizability: 19.644665 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.953

Product Information

• Purity: 95%