3-amino-1-(2,6-difluorophenyl)pyrrolidin-2-one

• ChemBase ID: 236841
• Molecular Formular: C10H10F2N2O
• Molecular Mass: 212.1960064
• Monoisotopic Mass: 212.07611939
• SMILES: N1(C(=O)C(CC1)N)c1c(F)cccc1F
• Canonical SMILES: NC1CCN(C1=O)c1c(F)cccc1F
• InChI: InChI=1S/C10H10F2N2O/c11-6-2-1-3-7(12)9(6)14-5-4-8(13)10(14)15/h1-3,8H,4-5,13H2
• InChIKey: QSOYENTVGXAPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,6-difluorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-amino-1-(2,6-difluorophenyl)pyrrolidin-2-one
• Synonyms: 3-amino-1-(2,6-difluorophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD14689675
• PubChem SID: 164292751
• PubChem CID: 61552016

CALCULATED PROPERTIES

• Acid pKa: 17.649487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0207677
• LogD (pH = 7.4): -0.35316768
• Log P: 0.5366874
• Molar Refractivity: 50.4711 cm^3
• Polarizability: 19.13952 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.002

Product Information

• Purity: 95%