1-(3-fluorophenyl)piperidin-4-one

• ChemBase ID: 306505
• Molecular Formular: C11H12FNO
• Molecular Mass: 193.2174832
• Monoisotopic Mass: 193.09029223
• SMILES: N1(c2cc(F)ccc2)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1cccc(c1)F
• InChI: InChI=1S/C11H12FNO/c12-9-2-1-3-10(8-9)13-6-4-11(14)5-7-13/h1-3,8H,4-7H2
• InChIKey: FBLDYOQSZAVPAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)piperidin-4-one
• IUPAC Traditional name: 1-(3-fluorophenyl)piperidin-4-one
• Synonyms: 1-(3-fluorophenyl)piperidin-4-one; 1-(3-FLUORO-PHENYL)-PIPERIDIN-4-ONE

Database IDs

• CAS Number: 158553-31-2
• MDL Number: MFCD06739008

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2066615
• LogD (pH = 7.4): 2.2069511
• Log P: 2.206955
• Molar Refractivity: 53.1784 cm^3
• Polarizability: 19.69051 Å^3
• Polar Surface Area: 20.31 Å^2
• Acid pKa: 18.4736
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%