1-(3-amino-4-fluorophenyl)pyrrolidine-2,5-dione

• ChemBase ID: 262545
• Molecular Formular: C10H9FN2O2
• Molecular Mass: 208.1890632
• Monoisotopic Mass: 208.06480576
• SMILES: N1(c2cc(c(cc2)F)N)C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1c1ccc(c(c1)N)F
• InChI: InChI=1S/C10H9FN2O2/c11-7-2-1-6(5-8(7)12)13-9(14)3-4-10(13)15/h1-2,5H,3-4,12H2
• InChIKey: YCZCNWWMOUAKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-4-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(3-amino-4-fluorophenyl)pyrrolidine-2,5-dione
• Synonyms: 1-(3-amino-4-fluorophenyl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD09735900
• PubChem SID: 164318455
• PubChem CID: 16789139

CALCULATED PROPERTIES

• Acid pKa: 17.174908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20186552
• LogD (pH = 7.4): 0.20193802
• Log P: 0.20193894
• Molar Refractivity: 51.8725 cm^3
• Polarizability: 19.13949 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): -0.837

Product Information

• Purity: 95%