2-[3-(trifluoromethyl)phenyl]azetidine hydrochloride

• ChemBase ID: 179098
• Molecular Formular: C10H11ClF3N
• Molecular Mass: 237.6492496
• Monoisotopic Mass: 237.0532117
• SMILES: C1CNC1c1cccc(c1)C(F)(F)F.Cl
• Canonical SMILES: FC(c1cccc(c1)C1CCN1)(F)F.Cl
• InChI: InChI=1S/C10H10F3N.ClH/c11-10(12,13)8-3-1-2-7(6-8)9-4-5-14-9;/h1-3,6,9,14H,4-5H2;1H
• InChIKey: CNZBKBSXFLAUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]azetidine hydrochloride
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]azetidine hydrochloride
• Synonyms: 2-[3-(Trifluoromethyl)phenyl]azetidine Hydrochloride

Database IDs

• PubChem SID: 164235008
• PubChem CID: 71752765

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.84889764
• LogD (pH = 7.4): 0.004126771
• Log P: 2.357645
• Molar Refractivity: 47.8463 cm^3
• Polarizability: 17.70893 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T791330

A 2-aryl substituted Azetidine (A813000) derivative.