3-{[4-(trifluoromethoxy)phenyl]methyl}azetidine

• ChemBase ID: 179082
• Molecular Formular: C11H12F3NO
• Molecular Mass: 231.2142896
• Monoisotopic Mass: 231.08709867
• SMILES: C1(CNC1)Cc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)CC1CNC1)(F)F
• InChI: InChI=1S/C11H12F3NO/c12-11(13,14)16-10-3-1-8(2-4-10)5-9-6-15-7-9/h1-4,9,15H,5-7H2
• InChIKey: VLKLWKNAFARLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(trifluoromethoxy)phenyl]methyl}azetidine
• IUPAC Traditional name: 3-{[4-(trifluoromethoxy)phenyl]methyl}azetidine
• Synonyms: 3-[[(4-Trifluoromethoxy)phenyl]methyl]azetidine

Database IDs

• CAS Number: 937621-11-9
• PubChem SID: 164234992
• PubChem CID: 16780150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.047807902
• LogD (pH = 7.4): 0.3926207
• Log P: 3.184364
• Molar Refractivity: 49.7725 cm^3
• Polarizability: 20.222435 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T790945

A 3-aryl substituted Azetidine (A813000).