2-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]acetonitrile

• ChemBase ID: 253407
• Molecular Formular: C10H7F2N3
• Molecular Mass: 207.1794864
• Monoisotopic Mass: 207.06080368
• SMILES: n1(c(nc2c1cccc2)CC#N)C(F)F
• Canonical SMILES: N#CCc1nc2c(n1C(F)F)cccc2
• InChI: InChI=1S/C10H7F2N3/c11-10(12)15-8-4-2-1-3-7(8)14-9(15)5-6-13/h1-4,10H,5H2
• InChIKey: XJOCJOKXQLDZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[1-(difluoromethyl)-1,3-benzodiazol-2-yl]acetonitrile
• Synonyms: [1-(difluoromethyl)-1H-benzimidazol-2-yl]acetonitrile

Database IDs

• MDL Number: MFCD09040488
• PubChem SID: 164309317
• PubChem CID: 16227802

CALCULATED PROPERTIES

• Acid pKa: 12.166102
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4769108
• LogD (pH = 7.4): 2.483093
• Log P: 2.4831803
• Molar Refractivity: 49.6382 cm^3
• Polarizability: 19.443066 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.299

Product Information

• Purity: 95%