4-amino-1-(4-fluorophenyl)pyrrolidin-2-one hydrochloride

• ChemBase ID: 30879
• Molecular Formular: C10H12ClFN2O
• Molecular Mass: 230.6664832
• Monoisotopic Mass: 230.06221891
• SMILES: N1(C(=O)CC(C1)N)c1ccc(cc1)F.Cl
• Canonical SMILES: NC1CN(C(=O)C1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C10H11FN2O.ClH/c11-7-1-3-9(4-2-7)13-6-8(12)5-10(13)14;/h1-4,8H,5-6,12H2;1H
• InChIKey: PZTWCHZHIHKGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(4-fluorophenyl)pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-1-(4-fluorophenyl)pyrrolidin-2-one hydrochloride
• Synonyms: 4-Amino-1-(4-fluoro-phenyl)-pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD09743238
• PubChem SID: 160994186
• PubChem CID: 46736460

CALCULATED PROPERTIES

• Acid pKa: 19.05147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.413527
• LogD (pH = 7.4): -0.9537684
• Log P: 0.4188492
• Molar Refractivity: 50.0136 cm^3
• Polarizability: 19.37065 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false