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

• ChemBase ID: 252062
• Molecular Formular: C10H8F2N2O
• Molecular Mass: 210.1801264
• Monoisotopic Mass: 210.06046933
• SMILES: n1(c(nc2c1cccc2)C(=O)C)C(F)F
• Canonical SMILES: CC(=O)c1nc2c(n1C(F)F)cccc2
• InChI: InChI=1S/C10H8F2N2O/c1-6(15)9-13-7-4-2-3-5-8(7)14(9)10(11)12/h2-5,10H,1H3
• InChIKey: WAXPXZUCEYGWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07850222
• PubChem SID: 164307972
• PubChem CID: 9115244

CALCULATED PROPERTIES

• Acid pKa: 15.054763
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3447
• LogD (pH = 7.4): 2.3451252
• Log P: 2.3451307
• Molar Refractivity: 49.7541 cm^3
• Polarizability: 19.67903 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.073

Product Information

• Purity: 95%