3-bromo-1-(4-fluoro-2-methylphenyl)piperidin-2-one

• ChemBase ID: 276240
• Molecular Formular: C12H13BrFNO
• Molecular Mass: 286.1401232
• Monoisotopic Mass: 285.01645426
• SMILES: N1(C(=O)C(Br)CCC1)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)N1CCCC(C1=O)Br
• InChI: InChI=1S/C12H13BrFNO/c1-8-7-9(14)4-5-11(8)15-6-2-3-10(13)12(15)16/h4-5,7,10H,2-3,6H2,1H3
• InChIKey: HEADJMIIBHAJPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(4-fluoro-2-methylphenyl)piperidin-2-one
• IUPAC Traditional name: 3-bromo-1-(4-fluoro-2-methylphenyl)piperidin-2-one
• Synonyms: 3-bromo-1-(4-fluoro-2-methylphenyl)piperidin-2-one

Database IDs

• MDL Number: MFCD19382095
• PubChem SID: 164332150
• PubChem CID: 54594076

CALCULATED PROPERTIES

• Acid pKa: 19.067095
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0717385
• LogD (pH = 7.4): 3.0717385
• Log P: 3.0717385
• Molar Refractivity: 64.3175 cm^3
• Polarizability: 24.248789 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.776

Product Information

• Purity: 95%