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

• ChemBase ID: 238909
• Molecular Formular: C10H9F3N2O
• Molecular Mass: 230.1864696
• Monoisotopic Mass: 230.06669758
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CO
• Canonical SMILES: OCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H9F3N2O/c1-15-8-3-2-6(10(11,12)13)4-7(8)14-9(15)5-16/h2-4,16H,5H2,1H3
• InChIKey: KFUAFUXUUDKMMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methanol
• IUPAC Traditional name: [1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methanol
• Synonyms: [1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methanol

Database IDs

• MDL Number: MFCD19288826
• PubChem SID: 164294819
• PubChem CID: 46310293

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.6331348
• LogD (pH = 7.4): 1.6664027
• Log P: 1.6668452
• Molar Refractivity: 51.9818 cm^3
• Polarizability: 19.96312 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.977192
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.485

Product Information

• Purity: 95%