[5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methanamine

• ChemBase ID: 804595
• Molecular Formular: C9H8F3N3
• Molecular Mass: 215.1751296
• Monoisotopic Mass: 215.06703193
• SMILES: C(N)c1[nH]c2c(n1)cc(cc2)C(F)(F)F
• Canonical SMILES: NCc1[nH]c2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H8F3N3/c10-9(11,12)5-1-2-6-7(3-5)15-8(4-13)14-6/h1-3H,4,13H2,(H,14,15)
• InChIKey: GBCHBEUIOXYVEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methanamine
• IUPAC Traditional name: [5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methanamine
• Synonyms: 1-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]METHANAMINE

CALCULATED PROPERTIES

• Polarizability: 19.051641 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.404236
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1362755
• LogD (pH = 7.4): 0.55066663
• Log P: 1.3362874
• Molar Refractivity: 48.7426 cm^3

PROPERTIES

Product Information

• Purity: 98%