4-amino-1-(3-fluorophenyl)pyrrolidin-2-one

• ChemBase ID: 116658
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: N1(C(=O)CC(C1)N)c1cc(F)ccc1
• Canonical SMILES: NC1CC(=O)N(C1)c1cccc(c1)F
• InChI: InChI=1S/C10H11FN2O/c11-7-2-1-3-9(4-7)13-6-8(12)5-10(13)14/h1-4,8H,5-6,12H2
• InChIKey: HOTFMDGTMULAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(3-fluorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-(3-fluorophenyl)pyrrolidin-2-one
• Synonyms: 4-Amino-1-(3-fluorophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD11986803
• PubChem SID: 162101031
• PubChem CID: 20110069

CALCULATED PROPERTIES

• Acid pKa: 19.04267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5021398
• LogD (pH = 7.4): -1.2357202
• Log P: 0.4188492
• Molar Refractivity: 50.0136 cm^3
• Polarizability: 19.371044 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.399

Product Information

• Purity: 95+%