2,2-difluoro-1-(pyridin-2-yl)ethan-1-one

• ChemBase ID: 96849
• Molecular Formular: C7H5F2NO
• Molecular Mass: 157.1175064
• Monoisotopic Mass: 157.03392023
• SMILES: n1c(cccc1)C(=O)C(F)F
• Canonical SMILES: FC(C(=O)c1ccccn1)F
• InChI: InChI=1S/C7H5F2NO/c8-7(9)6(11)5-3-1-2-4-10-5/h1-4,7H
• InChIKey: DUPAXXZTNNHMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-1-(pyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2-difluoro-1-(pyridin-2-yl)ethanone
• Synonyms: 2-(Difluoroacetyl)pyridine

Database IDs

• CAS Number: 80459-00-3
• PubChem SID: 162083493
• PubChem CID: 26985657

CALCULATED PROPERTIES

• Acid pKa: 17.321209
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1136385
• LogD (pH = 7.4): 1.1137439
• Log P: 1.1137452
• Molar Refractivity: 34.0707 cm^3
• Polarizability: 12.772471 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant