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

• ChemBase ID: 245083
• Molecular Formular: C11H11F3N2O
• Molecular Mass: 244.2130496
• Monoisotopic Mass: 244.08234764
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)C(O)C
• Canonical SMILES: CC(c1nc2c(n1C)ccc(c2)C(F)(F)F)O
• InChI: InChI=1S/C11H11F3N2O/c1-6(17)10-15-8-5-7(11(12,13)14)3-4-9(8)16(10)2/h3-6,17H,1-2H3
• InChIKey: BRURGSKWINBYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18487053
• PubChem SID: 164300993
• PubChem CID: 46310294

CALCULATED PROPERTIES

• Acid pKa: 13.843074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2066734
• LogD (pH = 7.4): 2.2352319
• Log P: 2.2356095
• Molar Refractivity: 56.4757 cm^3
• Polarizability: 21.774128 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.794

Product Information

• Purity: 95%