1-[(3-fluorophenyl)methyl]piperidin-4-one

• ChemBase ID: 263564
• Molecular Formular: C12H14FNO
• Molecular Mass: 207.2440632
• Monoisotopic Mass: 207.10594229
• SMILES: N1(Cc2cc(F)ccc2)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C12H14FNO/c13-11-3-1-2-10(8-11)9-14-6-4-12(15)5-7-14/h1-3,8H,4-7,9H2
• InChIKey: ZFEZKLXZZLRZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]piperidin-4-one
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]piperidin-4-one
• Synonyms: 1-[(3-fluorophenyl)methyl]piperidin-4-one

Database IDs

• MDL Number: MFCD09935026
• PubChem SID: 164319474
• PubChem CID: 21800507

CALCULATED PROPERTIES

• Acid pKa: 17.989609
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4825425
• LogD (pH = 7.4): 2.0262446
• Log P: 2.0403078
• Molar Refractivity: 57.2925 cm^3
• Polarizability: 21.899433 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.969

Product Information

• Purity: 95%