(5S)-5-(difluoromethyl)pyrrolidin-2-one

• ChemBase ID: 282084
• Molecular Formular: C5H7F2NO
• Molecular Mass: 135.1119864
• Monoisotopic Mass: 135.04957029
• SMILES: N1C(=O)CC[C@H]1C(F)F
• Canonical SMILES: FC([C@@H]1CCC(=O)N1)F
• InChI: InChI=1S/C5H7F2NO/c6-5(7)3-1-2-4(9)8-3/h3,5H,1-2H2,(H,8,9)/t3-/m0/s1
• InChIKey: WGNSOJGVTADYSE-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-(difluoromethyl)pyrrolidin-2-one
• IUPAC Traditional name: (5S)-5-(difluoromethyl)pyrrolidin-2-one
• Synonyms: (5S)-5-(difluoromethyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD16990740
• PubChem SID: 180667615
• PubChem CID: 50989402

CALCULATED PROPERTIES

• Acid pKa: 9.565481
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.05353965
• LogD (pH = 7.4): -0.05612509
• Log P: -0.053506482
• Molar Refractivity: 26.4885 cm^3
• Polarizability: 10.160969 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.408

Product Information

• Purity: 95%