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

• ChemBase ID: 285280
• Molecular Formular: C11H13ClF3NO
• Molecular Mass: 267.6752296
• Monoisotopic Mass: 267.06377638
• SMILES: C(Oc1c(CC2CNC2)cccc1)(F)(F)F.Cl
• Canonical SMILES: FC(Oc1ccccc1CC1CNC1)(F)F.Cl
• InChI: InChI=1S/C11H12F3NO.ClH/c12-11(13,14)16-10-4-2-1-3-9(10)5-8-6-15-7-8;/h1-4,8,15H,5-7H2;1H
• InChIKey: MAFXCIOBMRIEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731227
• PubChem SID: 180670811
• PubChem CID: 56828125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.046141636
• LogD (pH = 7.4): 0.4381423
• Log P: 3.184364
• Molar Refractivity: 49.7725 cm^3
• Polarizability: 20.22387 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.782

Product Information

• Purity: 95%