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

• ChemBase ID: 265337
• Molecular Formular: C11H13ClF3N
• Molecular Mass: 251.6758296
• Monoisotopic Mass: 251.06886176
• SMILES: C(c1ccc(CC2CNC2)cc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(cc1)CC1CNC1)(F)F.Cl
• InChI: InChI=1S/C11H12F3N.ClH/c12-11(13,14)10-3-1-8(2-4-10)5-9-6-15-7-9;/h1-4,9,15H,5-7H2;1H
• InChIKey: MBDLPYRHZMBWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705733
• PubChem SID: 164321247
• PubChem CID: 47002379

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.60084534
• LogD (pH = 7.4): -0.15420087
• Log P: 2.631101
• Molar Refractivity: 52.6759 cm^3
• Polarizability: 19.454447 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.637

Product Information

• Purity: 95%