2-[3,5-bis(trifluoromethyl)phenyl]azetidine hydrochloride

• ChemBase ID: 162431
• Molecular Formular: C11H10ClF6N
• Molecular Mass: 305.6472192
• Monoisotopic Mass: 305.04059633
• SMILES: C1CNC1c1cc(cc(c1)C(F)(F)F)C(F)(F)F.Cl
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)C1CCN1)(F)F.Cl
• InChI: InChI=1S/C11H9F6N.ClH/c12-10(13,14)7-3-6(9-1-2-18-9)4-8(5-7)11(15,16)17;/h3-5,9,18H,1-2H2;1H
• InChIKey: XRPGJJVPPPAYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(trifluoromethyl)phenyl]azetidine hydrochloride
• IUPAC Traditional name: 2-[3,5-bis(trifluoromethyl)phenyl]azetidine hydrochloride
• Synonyms: 2-[3,5-Bis(trifluoromethyl)phenyl]azetidine Hydrochloride

Database IDs

• PubChem SID: 162256566
• PubChem CID: 71314114

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.046566766
• LogD (pH = 7.4): 1.0453812
• Log P: 3.2354934
• Molar Refractivity: 53.82 cm^3
• Polarizability: 19.244175 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B585480

A 2-aryl substituted Azetidine (A813000) derivative.