3-[(3-bromophenyl)methyl]azetidine

• ChemBase ID: 163025
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: C1(CNC1)Cc1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)CC1CNC1
• InChI: InChI=1S/C10H12BrN/c11-10-3-1-2-8(5-10)4-9-6-12-7-9/h1-3,5,9,12H,4,6-7H2
• InChIKey: PWXAPCQIYHZHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 937619-46-0
• PubChem SID: 162257160
• PubChem CID: 16780123

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7097365
• LogD (pH = 7.4): -0.25753194
• Log P: 2.522005
• Molar Refractivity: 54.325 cm^3
• Polarizability: 21.124178 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B686555

A 3-aryl substituted Azetidine (A813000).