1-(2-fluorophenyl)piperidin-4-one

• ChemBase ID: 60572
• Molecular Formular: C11H12FNO
• Molecular Mass: 193.2174832
• Monoisotopic Mass: 193.09029223
• SMILES: C1CN(CCC1=O)c1ccccc1F
• Canonical SMILES: O=C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C11H12FNO/c12-10-3-1-2-4-11(10)13-7-5-9(14)6-8-13/h1-4H,5-8H2
• InChIKey: VXTRVLMTMGCKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)piperidin-4-one
• IUPAC Traditional name: 1-(2-fluorophenyl)piperidin-4-one
• Synonyms: 1-(2-Fluorophenyl)piperidin-4-one; 1-(2-FLUORO-PHENYL)-PIPERIDIN-4-ONE

Database IDs

• CAS Number: 115012-46-9
• MDL Number: MFCD05864574
• PubChem SID: 162026313
• PubChem CID: 11116893

CALCULATED PROPERTIES

• Acid pKa: 18.671402
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2069519
• LogD (pH = 7.4): 2.206955
• Log P: 2.206955
• Molar Refractivity: 53.1784 cm^3
• Polarizability: 19.691612 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%