3-{[2-(trifluoromethyl)phenyl]methyl}azetidine

• ChemBase ID: 179104
• Molecular Formular: C11H12F3N
• Molecular Mass: 215.2148896
• Monoisotopic Mass: 215.09218405
• SMILES: C1(CNC1)Cc1ccccc1C(F)(F)F
• Canonical SMILES: FC(c1ccccc1CC1CNC1)(F)F
• InChI: InChI=1S/C11H12F3N/c12-11(13,14)10-4-2-1-3-9(10)5-8-6-15-7-8/h1-4,8,15H,5-7H2
• InChIKey: XSKYCFKNAZOGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(trifluoromethyl)phenyl]methyl}azetidine
• IUPAC Traditional name: 3-{[2-(trifluoromethyl)phenyl]methyl}azetidine
• Synonyms: 3-[[2-(Trifluoromethyl)phenyl]methyl]azetidine

Database IDs

• CAS Number: 937626-43-2
• PubChem SID: 164235014
• PubChem CID: 16780341

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.59963506
• LogD (pH = 7.4): -0.12114553
• Log P: 2.631101
• Molar Refractivity: 52.6759 cm^3
• Polarizability: 19.45532 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T791400

A 3-aryl substituted Azetidine (A813000).