2-chloro-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 813219
• Molecular Formular: C15H10ClF3N2
• Molecular Mass: 310.7015096
• Monoisotopic Mass: 310.04846067
• SMILES: c12n(c(nc1cccc2)Cl)Cc1ccc(cc1)C(F)(F)F
• Canonical SMILES: Clc1nc2c(n1Cc1ccc(cc1)C(F)(F)F)cccc2
• InChI: InChI=1S/C15H10ClF3N2/c16-14-20-12-3-1-2-4-13(12)21(14)9-10-5-7-11(8-6-10)15(17,18)19/h1-8H,9H2
• InChIKey: UAQRXZZAJWUUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-chloro-1-{[4-(trifluoromethyl)phenyl]methyl}-1,3-benzodiazole
• Synonyms: 2-CHLORO-1-(4-TRIFLUOROMETHYL-BENZYL)-1H-BENZOIMIDAZOLE

Database IDs

• CAS Number: 388574-65-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9978743
• LogD (pH = 7.4): 4.9994955
• Log P: 4.999516
• Molar Refractivity: 75.4774 cm^3
• Polarizability: 28.942904 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%