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

• ChemBase ID: 116416
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: N1(C(=O)CC(C1)N)c1ccc(cc1)F
• Canonical SMILES: NC1CN(C(=O)C1)c1ccc(cc1)F
• InChI: InChI=1S/C10H11FN2O/c11-7-1-3-9(4-2-7)13-6-8(12)5-10(13)14/h1-4,8H,5-6,12H2
• InChIKey: PFQYVGPBEIRKTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1011357-90-6
• MDL Number: MFCD09743238; MFCD11048459
• PubChem SID: 162101551
• PubChem CID: 20110068

CALCULATED PROPERTIES

• Acid pKa: 19.05147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.50214
• LogD (pH = 7.4): -1.2357205
• 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

Physical Property

• Partition Coefficient: 1.456

Product Information

• Purity: 95+%
• Salt Data: HCl