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

• ChemBase ID: 273740
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: N1(C(=O)C(CC1)N)c1c(F)cccc1
• Canonical SMILES: O=C1C(N)CCN1c1ccccc1F
• InChI: InChI=1S/C10H11FN2O/c11-7-3-1-2-4-9(7)13-6-5-8(12)10(13)14/h1-4,8H,5-6,12H2
• InChIKey: REJOBELTJRWSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14689574
• PubChem SID: 164329650
• PubChem CID: 54592918

CALCULATED PROPERTIES

• Acid pKa: 17.706566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1634986
• LogD (pH = 7.4): -0.49590722
• Log P: 0.39398542
• Molar Refractivity: 50.2547 cm^3
• Polarizability: 19.371616 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.029

Product Information

• Purity: 95%