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

• ChemBase ID: 263432
• Molecular Formular: C11H11F2NO
• Molecular Mass: 211.2079464
• Monoisotopic Mass: 211.08087042
• SMILES: N1(c2c(cc(cc2)F)F)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1ccc(cc1F)F
• InChI: InChI=1S/C11H11F2NO/c12-8-1-2-11(10(13)7-8)14-5-3-9(15)4-6-14/h1-2,7H,3-6H2
• InChIKey: IPHZDXYCDOEZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09930477
• PubChem SID: 164319342
• PubChem CID: 20770567

CALCULATED PROPERTIES

• Acid pKa: 18.71198
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3496559
• LogD (pH = 7.4): 2.3496568
• Log P: 2.3496568
• Molar Refractivity: 53.3948 cm^3
• Polarizability: 19.44514 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.052

Product Information

• Purity: 95%