2-(1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

• ChemBase ID: 25126
• Molecular Formular: C10H8F3N3
• Molecular Mass: 227.1858296
• Monoisotopic Mass: 227.06703193
• SMILES: C(c1cc(c(n2cncc2)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1n1cncc1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3/c11-10(12,13)7-1-2-9(8(14)5-7)16-4-3-15-6-16/h1-6H,14H2
• InChIKey: IEYJZLLRDTWHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(imidazol-1-yl)-5-(trifluoromethyl)aniline
• Synonyms: 2-(1H-Imidazol-1-yl)-5-(trifluoromethyl)aniline

Database IDs

• CAS Number: 380389-67-3
• MDL Number: MFCD02706018
• PubChem SID: 160988433
• PubChem CID: 4800430

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3093112
• LogD (pH = 7.4): 1.7535955
• Log P: 1.7853328
• Molar Refractivity: 64.6805 cm^3
• Polarizability: 19.647009 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false