2-[4-(trifluoromethyl)phenyl]-1H-1,3-benzodiazole

• ChemBase ID: 100340
• Molecular Formular: C14H9F3N2
• Molecular Mass: 262.2298696
• Monoisotopic Mass: 262.07178296
• SMILES: n1c(c2ccc(cc2)C(F)(F)F)[nH]c2c1cccc2
• Canonical SMILES: FC(c1ccc(cc1)c1nc2c([nH]1)cccc2)(F)F
• InChI: InChI=1S/C14H9F3N2/c15-14(16,17)10-7-5-9(6-8-10)13-18-11-3-1-2-4-12(11)19-13/h1-8H,(H,18,19)
• InChIKey: BZLJTCPNDNUPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]-1H-1,3-benzodiazole
• Synonyms: 2-[4-(Trifluoromethyl)phenyl]-1H-benzimidazole

Database IDs

• MDL Number: MFCD02656542
• PubChem SID: 162086297
• PubChem CID: 621761

CALCULATED PROPERTIES

• Acid pKa: 11.499873
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.010798
• LogD (pH = 7.4): 4.159783
• Log P: 4.1621227
• Molar Refractivity: 76.0438 cm^3
• Polarizability: 25.818115 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant