1-(3,4-difluorophenyl)piperidin-4-one

• ChemBase ID: 143821
• Molecular Formular: C11H11F2NO
• Molecular Mass: 211.2079464
• Monoisotopic Mass: 211.08087042
• SMILES: c1cc(c(cc1N1CCC(=O)CC1)F)F
• Canonical SMILES: O=C1CCN(CC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C11H11F2NO/c12-10-2-1-8(7-11(10)13)14-5-3-9(15)4-6-14/h1-2,7H,3-6H2
• InChIKey: OQVXHVMMKRCNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)piperidin-4-one
• IUPAC Traditional name: 1-(3,4-difluorophenyl)piperidin-4-one
• Synonyms: 1-(3,4-Difluorophenyl)piperidin-4-one; 1-(3,4-difluorophenyl)piperidin-4-one; 1-(3,4-DIFLUORO-PHENYL)-PIPERIDIN-4-ONE

Database IDs

• CAS Number: 885275-07-0
• MDL Number: MFCD06739003
• PubChem SID: 162238038
• PubChem CID: 24693801

CALCULATED PROPERTIES

• Acid pKa: 18.512001
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3495357
• LogD (pH = 7.4): 2.3496554
• Log P: 2.3496568
• Molar Refractivity: 53.3948 cm^3
• Polarizability: 19.44207 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H11F2NO

DETAILS

Sigma Aldrich - CBR00454

Other Notes
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