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

• ChemBase ID: 285396
• Molecular Formular: C11H13ClF3NO
• Molecular Mass: 267.6752296
• Monoisotopic Mass: 267.06377638
• SMILES: C(Oc1cc(CC2CNC2)ccc1)(F)(F)F.Cl
• Canonical SMILES: FC(Oc1cccc(c1)CC1CNC1)(F)F.Cl
• InChI: InChI=1S/C11H12F3NO.ClH/c12-11(13,14)16-10-3-1-2-8(5-10)4-9-6-15-7-9;/h1-3,5,9,15H,4,6-7H2;1H
• InChIKey: HWNMSWYAVCERMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731253
• PubChem SID: 180670927
• PubChem CID: 56828156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.047211926
• LogD (pH = 7.4): 0.4094374
• Log P: 3.184364
• Molar Refractivity: 49.7725 cm^3
• Polarizability: 20.222933 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.782

Product Information

• Purity: 95%