3-[(3,4-difluorophenyl)methyl]azetidine

• ChemBase ID: 167446
• Molecular Formular: C10H11F2N
• Molecular Mass: 183.1978464
• Monoisotopic Mass: 183.0859558
• SMILES: C1(CNC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)CC1CNC1
• InChI: InChI=1S/C10H11F2N/c11-9-2-1-7(4-10(9)12)3-8-5-13-6-8/h1-2,4,8,13H,3,5-6H2
• InChIKey: USSXSTMGXCZNMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-difluorophenyl)methyl]azetidine
• IUPAC Traditional name: 3-[(3,4-difluorophenyl)methyl]azetidine
• Synonyms: 3-(3,4-difluorobenzyl)azetidine; 3-[(3,4-Difluorophenyl)methyl]azetidine

Database IDs

• CAS Number: 937609-49-9
• MDL Number: MFCD09053212
• PubChem SID: 162261579
• PubChem CID: 16780705

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1929176
• LogD (pH = 7.4): -0.7362124
• Log P: 2.0386565
• Molar Refractivity: 47.135 cm^3
• Polarizability: 17.76556 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.97

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - D445960

A 3-aryl substituted Azetidine (A813000) used in the preparation opioid receptor modulators.