3-(2,2,2-trifluoroethyl)azetidine hydrochloride

• ChemBase ID: 238136
• Molecular Formular: C5H9ClF3N
• Molecular Mass: 175.5798696
• Monoisotopic Mass: 175.03756163
• SMILES: C(CC1CNC1)(F)(F)F.Cl
• Canonical SMILES: FC(CC1CNC1)(F)F.Cl
• InChI: InChI=1S/C5H8F3N.ClH/c6-5(7,8)1-4-2-9-3-4;/h4,9H,1-3H2;1H
• InChIKey: ODBDUZZXMPFLTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoroethyl)azetidine hydrochloride
• IUPAC Traditional name: 3-(2,2,2-trifluoroethyl)azetidine hydrochloride
• Synonyms: 3-(2,2,2-trifluoroethyl)azetidine hydrochloride

Database IDs

• MDL Number: MFCD22375347
• PubChem SID: 164294046
• PubChem CID: 71656099

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.4268649
• LogD (pH = 7.4): -2.126975
• Log P: 0.80961007
• Molar Refractivity: 27.3905 cm^3
• Polarizability: 10.227382 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.529

Product Information

• Purity: 95%