1-[2-(4-fluorophenyl)ethyl]piperidin-4-one

• ChemBase ID: 258679
• Molecular Formular: C13H16FNO
• Molecular Mass: 221.2706432
• Monoisotopic Mass: 221.12159236
• SMILES: N1(CCC(=O)CC1)CCc1ccc(F)cc1
• Canonical SMILES: O=C1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C13H16FNO/c14-12-3-1-11(2-4-12)5-8-15-9-6-13(16)7-10-15/h1-4H,5-10H2
• InChIKey: RLCBASWXFBEVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)ethyl]piperidin-4-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)ethyl]piperidin-4-one
• Synonyms: 1-[2-(4-fluorophenyl)ethyl]piperidin-4-one

Database IDs

• CAS Number: 23808-43-7
• MDL Number: MFCD03093068
• PubChem SID: 164314589
• PubChem CID: 7023594

CALCULATED PROPERTIES

• Acid pKa: 17.866714
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.11288
• LogD (pH = 7.4): 2.2514532
• Log P: 2.328969
• Molar Refractivity: 62.0475 cm^3
• Polarizability: 23.664337 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.344

Product Information

• Purity: 95%