3-[(2,4-difluorophenyl)methyl]azetidine

• ChemBase ID: 167445
• Molecular Formular: C10H11F2N
• Molecular Mass: 183.1978464
• Monoisotopic Mass: 183.0859558
• SMILES: C1(CNC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC1CNC1
• InChI: InChI=1S/C10H11F2N/c11-9-2-1-8(10(12)4-9)3-7-5-13-6-7/h1-2,4,7,13H,3,5-6H2
• InChIKey: AROGWOXHPFKLRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-difluorophenyl)methyl]azetidine
• IUPAC Traditional name: 3-[(2,4-difluorophenyl)methyl]azetidine
• Synonyms: 3-[(2,4-Difluorophenyl)methyl]azetidine; 3-(2,4-difluorobenzyl)azetidine

Database IDs

• CAS Number: 937625-45-1
• MDL Number: MFCD09052838
• PubChem SID: 162261578
• PubChem CID: 16780333

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1914335
• LogD (pH = 7.4): -0.69688916
• Log P: 2.0386565
• Molar Refractivity: 47.135 cm^3
• Polarizability: 17.768957 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.04

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - D445955

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