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

• ChemBase ID: 99724
• Molecular Formular: C9H7F3N2
• Molecular Mass: 200.1604896
• Monoisotopic Mass: 200.05613289
• SMILES: [nH]1c2ccccc2nc1CC(F)(F)F
• Canonical SMILES: FC(Cc1nc2c([nH]1)cccc2)(F)F
• InChI: InChI=1S/C9H7F3N2/c10-9(11,12)5-8-13-6-3-1-2-4-7(6)14-8/h1-4H,5H2,(H,13,14)
• InChIKey: FLDKXVCDKRDTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 105942-28-7
• PubChem SID: 162085978
• PubChem CID: 43132190

CALCULATED PROPERTIES

• Acid pKa: 11.533377
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2490351
• LogD (pH = 7.4): 2.4442763
• Log P: 2.4475317
• Molar Refractivity: 44.9686 cm^3
• Polarizability: 17.467953 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant