2-(1,1,2,2-tetrafluoroethyl)-1H-1,3-benzodiazole

• ChemBase ID: 99725
• Molecular Formular: C9H6F4N2
• Molecular Mass: 218.1509528
• Monoisotopic Mass: 218.04671108
• SMILES: [nH]1c2ccccc2nc1C(C(F)F)(F)F
• Canonical SMILES: FC(C(c1nc2c([nH]1)cccc2)(F)F)F
• InChI: InChI=1S/C9H6F4N2/c10-7(11)9(12,13)8-14-5-3-1-2-4-6(5)15-8/h1-4,7H,(H,14,15)
• InChIKey: PMAMJQYTLFLOLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1,2,2-tetrafluoroethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1,1,2,2-tetrafluoroethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(1,1,2,2-Tetrafluoroethyl)-1H-benzimidazole

Database IDs

• CAS Number: 61532-00-1
• PubChem SID: 162085979
• PubChem CID: 2853060

CALCULATED PROPERTIES

• Acid pKa: 9.9641285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7214792
• LogD (pH = 7.4): 2.7256746
• Log P: 2.7267797
• Molar Refractivity: 44.1977 cm^3
• Polarizability: 17.404678 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant