2-[1-(difluoromethyl)-1H-imidazol-2-yl]acetonitrile

• ChemBase ID: 262152
• Molecular Formular: C6H5F2N3
• Molecular Mass: 157.1208064
• Monoisotopic Mass: 157.04515362
• SMILES: n1(c(ncc1)CC#N)C(F)F
• Canonical SMILES: N#CCc1nccn1C(F)F
• InChI: InChI=1S/C6H5F2N3/c7-6(8)11-4-3-10-5(11)1-2-9/h3-4,6H,1H2
• InChIKey: PVARDTHPGOARRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(difluoromethyl)-1H-imidazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[1-(difluoromethyl)imidazol-2-yl]acetonitrile
• Synonyms: 2-[1-(difluoromethyl)-1H-imidazol-2-yl]acetonitrile

Database IDs

• MDL Number: MFCD12913081
• PubChem SID: 164318062
• PubChem CID: 45791983

CALCULATED PROPERTIES

• Acid pKa: 12.261379
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0028831
• LogD (pH = 7.4): 1.0773871
• Log P: 1.0784521
• Molar Refractivity: 33.6825 cm^3
• Polarizability: 12.195843 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.295

Product Information

• Purity: 95%