3-bromo-1-(2-fluorophenyl)piperidin-2-one

• ChemBase ID: 244894
• Molecular Formular: C11H11BrFNO
• Molecular Mass: 272.1135432
• Monoisotopic Mass: 271.0008042
• SMILES: N1(C(=O)C(Br)CCC1)c1c(F)cccc1
• Canonical SMILES: O=C1C(Br)CCCN1c1ccccc1F
• InChI: InChI=1S/C11H11BrFNO/c12-8-4-3-7-14(11(8)15)10-6-2-1-5-9(10)13/h1-2,5-6,8H,3-4,7H2
• InChIKey: OEUIYZYNUFWVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(2-fluorophenyl)piperidin-2-one
• IUPAC Traditional name: 3-bromo-1-(2-fluorophenyl)piperidin-2-one
• Synonyms: 3-bromo-1-(2-fluorophenyl)piperidin-2-one

Database IDs

• MDL Number: MFCD19678837
• PubChem SID: 164300804
• PubChem CID: 64208718

CALCULATED PROPERTIES

• Acid pKa: 19.005934
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.558317
• LogD (pH = 7.4): 2.558317
• Log P: 2.558317
• Molar Refractivity: 59.2763 cm^3
• Polarizability: 22.512726 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 3.507

Product Information

• Purity: 95%