1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-one

• ChemBase ID: 262312
• Molecular Formular: C12H13ClFNO
• Molecular Mass: 241.6891232
• Monoisotopic Mass: 241.06696994
• SMILES: c1(CN2CCC(=O)CC2)c(Cl)cccc1F
• Canonical SMILES: O=C1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C12H13ClFNO/c13-11-2-1-3-12(14)10(11)8-15-6-4-9(16)5-7-15/h1-3H,4-8H2
• InChIKey: ZXSQLODBMKKLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-one
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-one
• Synonyms: 1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-one

Database IDs

• MDL Number: MFCD11586480
• PubChem SID: 164318222
• PubChem CID: 28282641

CALCULATED PROPERTIES

• Acid pKa: 18.10223
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5668674
• LogD (pH = 7.4): 2.6432858
• Log P: 2.6443524
• Molar Refractivity: 62.0973 cm^3
• Polarizability: 23.811796 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.682

Product Information

• Purity: 95%