1-(4-bromo-2-fluorophenyl)piperidin-2-one

• ChemBase ID: 237326
• Molecular Formular: C11H11BrFNO
• Molecular Mass: 272.1135432
• Monoisotopic Mass: 271.0008042
• SMILES: N1(c2c(cc(cc2)Br)F)C(=O)CCCC1
• Canonical SMILES: Brc1ccc(c(c1)F)N1CCCCC1=O
• InChI: InChI=1S/C11H11BrFNO/c12-8-4-5-10(9(13)7-8)14-6-2-1-3-11(14)15/h4-5,7H,1-3,6H2
• InChIKey: FAFPGXXEFPBHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-fluorophenyl)piperidin-2-one
• IUPAC Traditional name: 1-(4-bromo-2-fluorophenyl)piperidin-2-one
• Synonyms: 1-(4-bromo-2-fluorophenyl)piperidin-2-one

Database IDs

• MDL Number: MFCD04037056
• PubChem SID: 164293236
• PubChem CID: 24694653

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6580484
• LogD (pH = 7.4): 2.6580484
• Log P: 2.6580484
• Molar Refractivity: 59.3724 cm^3
• Polarizability: 22.595865 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 3.497

Product Information

• Purity: 95%