1-(2,2-difluoroethyl)piperidin-4-one

• ChemBase ID: 266475
• Molecular Formular: C7H11F2NO
• Molecular Mass: 163.1651464
• Monoisotopic Mass: 163.08087042
• SMILES: N1(CC(F)F)CCC(=O)CC1
• Canonical SMILES: FC(CN1CCC(=O)CC1)F
• InChI: InChI=1S/C7H11F2NO/c8-7(9)5-10-3-1-6(11)2-4-10/h7H,1-5H2
• InChIKey: DYLIPBUMUVWHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoroethyl)piperidin-4-one
• IUPAC Traditional name: 1-(2,2-difluoroethyl)piperidin-4-one
• Synonyms: 1-(2,2-difluoroethyl)piperidin-4-one

Database IDs

• MDL Number: MFCD12768588
• PubChem SID: 164322385
• PubChem CID: 47002711

CALCULATED PROPERTIES

• Acid pKa: 18.212103
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6324879
• LogD (pH = 7.4): 0.63938
• Log P: 0.63946855
• Molar Refractivity: 37.0239 cm^3
• Polarizability: 14.071774 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.679

Product Information

• Purity: 95%