1-(2,2,2-trifluoroethyl)pyrrolidin-3-one

• ChemBase ID: 265703
• Molecular Formular: C6H8F3NO
• Molecular Mass: 167.1290296
• Monoisotopic Mass: 167.05579854
• SMILES: C(CN1CC(=O)CC1)(F)(F)F
• Canonical SMILES: O=C1CCN(C1)CC(F)(F)F
• InChI: InChI=1S/C6H8F3NO/c7-6(8,9)4-10-2-1-5(11)3-10/h1-4H2
• InChIKey: ANKYYRLEODZXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)pyrrolidin-3-one
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)pyrrolidin-3-one
• Synonyms: 1-(2,2,2-trifluoroethyl)pyrrolidin-3-one

Database IDs

• MDL Number: MFCD11640491
• PubChem SID: 164321613
• PubChem CID: 43314819

CALCULATED PROPERTIES

• Acid pKa: 18.389471
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.89121544
• LogD (pH = 7.4): 0.8912163
• Log P: 0.8912163
• Molar Refractivity: 33.2142 cm^3
• Polarizability: 12.225089 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.025

Product Information

• Purity: 95%