1-[(3-bromophenyl)methyl]piperidin-2-one

• ChemBase ID: 279177
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: N1(C(=O)CCCC1)Cc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)CN1CCCCC1=O
• InChI: InChI=1S/C12H14BrNO/c13-11-5-3-4-10(8-11)9-14-7-2-1-6-12(14)15/h3-5,8H,1-2,6-7,9H2
• InChIKey: KKSWYSNCHULVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromophenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 1-[(3-bromophenyl)methyl]piperidin-2-one
• Synonyms: 1-[(3-bromophenyl)methyl]piperidin-2-one

Database IDs

• MDL Number: MFCD14661139
• PubChem SID: 164335087
• PubChem CID: 54595177

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.581861
• LogD (pH = 7.4): 2.5818613
• Log P: 2.5818613
• Molar Refractivity: 63.991 cm^3
• Polarizability: 24.612593 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.463

Product Information

• Purity: 95%