2-[1-(difluoromethyl)-1H-imidazol-2-yl]-1-phenylethan-1-one hydrochloride

• ChemBase ID: 252995
• Molecular Formular: C12H11ClF2N2O
• Molecular Mass: 272.6783464
• Monoisotopic Mass: 272.0527971
• SMILES: n1(c(CC(=O)c2ccccc2)ncc1)C(F)F.Cl
• Canonical SMILES: O=C(c1ccccc1)Cc1nccn1C(F)F.Cl
• InChI: InChI=1S/C12H10F2N2O.ClH/c13-12(14)16-7-6-15-11(16)8-10(17)9-4-2-1-3-5-9;/h1-7,12H,8H2;1H
• InChIKey: XWBSCDLVEHOHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(difluoromethyl)-1H-imidazol-2-yl]-1-phenylethan-1-one hydrochloride
• IUPAC Traditional name: 2-[1-(difluoromethyl)imidazol-2-yl]-1-phenylethanone hydrochloride
• Synonyms: 2-[1-(difluoromethyl)-1H-imidazol-2-yl]-1-phenylethanone hydrochloride

Database IDs

• MDL Number: MFCD08692032
• PubChem SID: 164308905
• PubChem CID: 17395160

CALCULATED PROPERTIES

• Acid pKa: 12.189917
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4268014
• LogD (pH = 7.4): 2.766888
• Log P: 2.7747424
• Molar Refractivity: 58.5203 cm^3
• Polarizability: 21.796133 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.49

Product Information

• Purity: 95%
• Salt Data: HCl