3-(4-bromophenyl)piperidine

• ChemBase ID: 799547
• Molecular Formular: C11H14BrN
• Molecular Mass: 240.13956
• Monoisotopic Mass: 239.03096145
• SMILES: C1CCNCC1c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C11H14BrN/c12-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h3-6,10,13H,1-2,7-8H2
• InChIKey: SZTZMTODFHPUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)piperidine
• IUPAC Traditional name: 3-(4-bromophenyl)piperidine
• Synonyms: 3-(4-bromophenyl)piperidine

Database IDs

• CAS Number: 769944-72-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.29576844
• LogD (pH = 7.4): 0.37949705
• Log P: 2.925017
• Molar Refractivity: 59.0248 cm^3
• Polarizability: 22.950922 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%