3-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione

• ChemBase ID: 276649
• Molecular Formular: C11H10FNO2
• Molecular Mass: 207.2010032
• Monoisotopic Mass: 207.06955679
• SMILES: N1C(=O)C(CC1=O)Cc1ccc(F)cc1
• Canonical SMILES: O=C1NC(=O)CC1Cc1ccc(cc1)F
• InChI: InChI=1S/C11H10FNO2/c12-9-3-1-7(2-4-9)5-8-6-10(14)13-11(8)15/h1-4,8H,5-6H2,(H,13,14,15)
• InChIKey: FHFPYXBMRQZGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione
• Synonyms: 3-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD19370307
• PubChem SID: 164332559
• PubChem CID: 53621860

CALCULATED PROPERTIES

• Acid pKa: 9.906921
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2705724
• LogD (pH = 7.4): 1.2692552
• Log P: 1.2705892
• Molar Refractivity: 51.7683 cm^3
• Polarizability: 19.808895 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.058

Product Information

• Purity: 95%