3-[(4-bromophenyl)methyl]azetidine

• ChemBase ID: 163026
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: C1(CNC1)Cc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)CC1CNC1
• InChI: InChI=1S/C10H12BrN/c11-10-3-1-8(2-4-10)5-9-6-12-7-9/h1-4,9,12H,5-7H2
• InChIKey: WAUIUKWOZNTNCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromophenyl)methyl]azetidine
• IUPAC Traditional name: 3-[(4-bromophenyl)methyl]azetidine
• Synonyms: 3-[(4-Bromophenyl)methyl]azetidine

Database IDs

• CAS Number: 937616-34-7
• PubChem SID: 162257161
• PubChem CID: 16779970

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7099381
• LogD (pH = 7.4): -0.26320797
• Log P: 2.522005
• Molar Refractivity: 54.325 cm^3
• Polarizability: 21.124048 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B686560

A 3-aryl substituted Azetidine (A813000).