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

• ChemBase ID: 282083
• Molecular Formular: C5H8FNO
• Molecular Mass: 117.1215232
• Monoisotopic Mass: 117.0589921
• SMILES: N1C(=O)CC[C@H]1CF
• Canonical SMILES: FC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C5H8FNO/c6-3-4-1-2-5(8)7-4/h4H,1-3H2,(H,7,8)/t4-/m0/s1
• InChIKey: WQNMHLGUIXQTED-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990739
• PubChem SID: 180667614
• PubChem CID: 12593792

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.31885302
• Log P: -0.31885245
• Molar Refractivity: 26.5283 cm^3
• Polarizability: 10.239783 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.250385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.31885257

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.731

Product Information

• Purity: 95%