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

• ChemBase ID: 261128
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: N1(c2cc(c(cc2)F)N)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1ccc(c(c1)N)F
• InChI: InChI=1S/C10H11FN2O/c11-8-4-3-7(6-9(8)12)13-5-1-2-10(13)14/h3-4,6H,1-2,5,12H2
• InChIKey: FKKHUKSEZMOSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045555
• PubChem SID: 164317038
• PubChem CID: 13062317

CALCULATED PROPERTIES

• Acid pKa: 18.488602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.615656
• LogD (pH = 7.4): 0.61579937
• Log P: 0.6158012
• Molar Refractivity: 51.849 cm^3
• Polarizability: 19.003567 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.218

Product Information

• Purity: 95%