3-[(5-bromo-2-fluorophenyl)methyl]azetidine

• ChemBase ID: 162897
• Molecular Formular: C10H11BrFN
• Molecular Mass: 244.1034432
• Monoisotopic Mass: 243.00588958
• SMILES: C1(CNC1)Cc1cc(ccc1F)Br
• Canonical SMILES: Fc1ccc(cc1CC1CNC1)Br
• InChI: InChI=1S/C10H11BrFN/c11-9-1-2-10(12)8(4-9)3-7-5-13-6-7/h1-2,4,7,13H,3,5-6H2
• InChIKey: JSVKEZSBCXVRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-bromo-2-fluorophenyl)methyl]azetidine
• IUPAC Traditional name: 3-[(5-bromo-2-fluorophenyl)methyl]azetidine
• Synonyms: 3-[(5-Bromo-2-fluorophenyl)methyl]azetidine

Database IDs

• CAS Number: 937619-34-6
• PubChem SID: 162257032
• PubChem CID: 16780111

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.56491184
• LogD (pH = 7.4): -0.0590436
• Log P: 2.6647072
• Molar Refractivity: 54.5414 cm^3
• Polarizability: 20.909662 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B684385

A 3-aryl substituted Azetidine (A813000).