4-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 95126
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: n1c[nH]c2c1c(ccc2)C(F)(F)F
• Canonical SMILES: FC(c1cccc2c1nc[nH]2)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)5-2-1-3-6-7(5)13-4-12-6/h1-4H,(H,12,13)
• InChIKey: FKGDDNPWZXAZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-(trifluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 7-(Trifluoromethyl)-1H-benzimidazole; 4-(Trifluoromethyl)-1H-benzimidazole

Database IDs

• CAS Number: 392-11-0
• MDL Number: MFCD08741394
• PubChem SID: 162081776
• PubChem CID: 345382

CALCULATED PROPERTIES

• Acid pKa: 11.913863
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0530326
• LogD (pH = 7.4): 2.1361382
• Log P: 2.1373525
• Molar Refractivity: 40.9422 cm^3
• Polarizability: 15.722244 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful