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

• ChemBase ID: 275547
• Molecular Formular: C11H11BrFNO
• Molecular Mass: 272.1135432
• Monoisotopic Mass: 271.0008042
• SMILES: N1(C(=O)C(Br)CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)N1CCCC(C1=O)Br
• InChI: InChI=1S/C11H11BrFNO/c12-10-5-2-6-14(11(10)15)9-4-1-3-8(13)7-9/h1,3-4,7,10H,2,5-6H2
• InChIKey: LQTPDMRRADKQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917384
• PubChem SID: 164331457
• PubChem CID: 54593723

CALCULATED PROPERTIES

• Acid pKa: 19.059332
• 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: 22.512125 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.677

Product Information

• Purity: 95%