1-(4-bromophenyl)piperidin-2-one

• ChemBase ID: 257511
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: N1(C(=O)CCCC1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)N1CCCCC1=O
• InChI: InChI=1S/C11H12BrNO/c12-9-4-6-10(7-5-9)13-8-2-1-3-11(13)14/h4-7H,1-3,8H2
• InChIKey: RCYSBMQFKWYEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04037064
• PubChem SID: 164313421
• PubChem CID: 24707713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5153465
• LogD (pH = 7.4): 2.5153465
• Log P: 2.5153465
• Molar Refractivity: 59.156 cm^3
• Polarizability: 22.782413 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.664

Product Information

• Purity: 95%