4-amino-1-(2,6-difluorophenyl)pyrrolidin-2-one hydrochloride

• ChemBase ID: 246514
• Molecular Formular: C10H11ClF2N2O
• Molecular Mass: 248.6569464
• Monoisotopic Mass: 248.0527971
• SMILES: N1(C(=O)CC(C1)N)c1c(F)cccc1F.Cl
• Canonical SMILES: NC1CN(C(=O)C1)c1c(F)cccc1F.Cl
• InChI: InChI=1S/C10H10F2N2O.ClH/c11-7-2-1-3-8(12)10(7)14-5-6(13)4-9(14)15;/h1-3,6H,4-5,13H2;1H
• InChIKey: NLJYNMVIGOSXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(2,6-difluorophenyl)pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-1-(2,6-difluorophenyl)pyrrolidin-2-one hydrochloride
• Synonyms: 4-amino-1-(2,6-difluorophenyl)pyrrolidin-2-one hydrochloride

Database IDs

• PubChem SID: 164302424
• PubChem CID: 71758013

CALCULATED PROPERTIES

• Acid pKa: 18.931698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.359414
• LogD (pH = 7.4): -1.0929201
• Log P: 0.56155115
• Molar Refractivity: 50.23 cm^3
• Polarizability: 19.139576 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.413

Product Information

• Purity: 95%