3-(trifluoromethyl)azetidine hydrochloride

• ChemBase ID: 284610
• Molecular Formular: C4H7ClF3N
• Molecular Mass: 161.5532896
• Monoisotopic Mass: 161.02191157
• SMILES: C(C1CNC1)(F)(F)F.Cl
• Canonical SMILES: FC(C1CNC1)(F)F.Cl
• InChI: InChI=1S/C4H6F3N.ClH/c5-4(6,7)3-1-8-2-3;/h3,8H,1-2H2;1H
• InChIKey: BKIWJBSPWANURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)azetidine hydrochloride
• IUPAC Traditional name: 3-(trifluoromethyl)azetidine hydrochloride
• Synonyms: 3-(trifluoromethyl)azetidine hydrochloride

Database IDs

• MDL Number: MFCD16140206
• PubChem SID: 180670141
• PubChem CID: 54596080

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -2.6380177
• LogD (pH = 7.4): -1.1559802
• Log P: 0.52210313
• Molar Refractivity: 22.7319 cm^3
• Polarizability: 8.477053 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.31

Product Information

• Purity: 95%