4-(2,2,2-trifluoroethyl)azetidin-2-one

• ChemBase ID: 282790
• Molecular Formular: C5H6F3NO
• Molecular Mass: 153.1024496
• Monoisotopic Mass: 153.04014848
• SMILES: C(CC1NC(=O)C1)(F)(F)F
• Canonical SMILES: FC(CC1CC(=O)N1)(F)F
• InChI: InChI=1S/C5H6F3NO/c6-5(7,8)2-3-1-4(10)9-3/h3H,1-2H2,(H,9,10)
• InChIKey: UOLROHFRRRKKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441671
• PubChem SID: 180668321
• PubChem CID: 54595517

CALCULATED PROPERTIES

• Acid pKa: 11.826194
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.23180285
• LogD (pH = 7.4): 0.23178817
• Log P: 0.23180304
• Molar Refractivity: 27.075 cm^3
• Polarizability: 10.159395 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.62

Product Information

• Purity: 95%