4-(trifluoromethyl)azetidin-2-one

• ChemBase ID: 282791
• Molecular Formular: C4H4F3NO
• Molecular Mass: 139.0758696
• Monoisotopic Mass: 139.02449841
• SMILES: C(C1NC(=O)C1)(F)(F)F
• Canonical SMILES: FC(C1CC(=O)N1)(F)F
• InChI: InChI=1S/C4H4F3NO/c5-4(6,7)2-1-3(9)8-2/h2H,1H2,(H,8,9)
• InChIKey: QPVHHOHJONKYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)azetidin-2-one
• IUPAC Traditional name: 4-(trifluoromethyl)azetidin-2-one
• Synonyms: 4-(trifluoromethyl)azetidin-2-one

Database IDs

• MDL Number: MFCD15146659
• PubChem SID: 180668322
• PubChem CID: 21634327

CALCULATED PROPERTIES

• Acid pKa: 7.2227526
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.13938339
• LogD (pH = 7.4): -0.18329327
• Log P: 0.14659281
• Molar Refractivity: 22.6232 cm^3
• Polarizability: 8.440267 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.489

Product Information

• Purity: 95%