phenyl[2-(trifluoromethyl)-1H-1,3-benzodiazol-6-yl]methanamine hydrochloride

• ChemBase ID: 253439
• Molecular Formular: C15H13ClF3N3
• Molecular Mass: 327.7320296
• Monoisotopic Mass: 327.07500977
• SMILES: c1(nc2c([nH]1)cc(C(c1ccccc1)N)cc2)C(F)(F)F.Cl
• Canonical SMILES: NC(c1ccc2c(c1)[nH]c(n2)C(F)(F)F)c1ccccc1.Cl
• InChI: InChI=1S/C15H12F3N3.ClH/c16-15(17,18)14-20-11-7-6-10(8-12(11)21-14)13(19)9-4-2-1-3-5-9;/h1-8,13H,19H2,(H,20,21);1H
• InChIKey: YKRPDBLOUDOUCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl[2-(trifluoromethyl)-1H-1,3-benzodiazol-6-yl]methanamine hydrochloride
• IUPAC Traditional name: phenyl[2-(trifluoromethyl)-3H-1,3-benzodiazol-5-yl]methanamine hydrochloride
• Synonyms: 1-phenyl-1-[2-(trifluoromethyl)-1H-benzimidazol-6-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD09343175
• PubChem SID: 164309349
• PubChem CID: 17442283

CALCULATED PROPERTIES

• Acid pKa: 9.331072
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.54481417
• LogD (pH = 7.4): 1.9134306
• Log P: 2.9658465
• Molar Refractivity: 73.1756 cm^3
• Polarizability: 28.538013 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.929

Product Information

• Purity: 95%
• Salt Data: HCl