2-[2-(trifluoromethyl)phenyl]-1H-1,3-benzodiazole

• ChemBase ID: 277840
• Molecular Formular: C14H9F3N2
• Molecular Mass: 262.2298696
• Monoisotopic Mass: 262.07178296
• SMILES: c1(nc2c([nH]1)cccc2)c1c(C(F)(F)F)cccc1
• Canonical SMILES: FC(c1ccccc1c1nc2c([nH]1)cccc2)(F)F
• InChI: InChI=1S/C14H9F3N2/c15-14(16,17)10-6-2-1-5-9(10)13-18-11-7-3-4-8-12(11)19-13/h1-8H,(H,18,19)
• InChIKey: WOKGAMTULBUVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)phenyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[2-(trifluoromethyl)phenyl]-1H-1,3-benzodiazole
• Synonyms: 2-[2-(trifluoromethyl)phenyl]-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD01412268
• PubChem SID: 164333750
• PubChem CID: 43236450

CALCULATED PROPERTIES

• Acid pKa: 11.257864
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.05662
• LogD (pH = 7.4): 4.160553
• Log P: 4.1621227
• Molar Refractivity: 76.0438 cm^3
• Polarizability: 25.823376 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.582

Product Information

• Purity: 95%