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

• ChemBase ID: 276234
• Molecular Formular: C11H8FNO2
• Molecular Mass: 205.1851232
• Monoisotopic Mass: 205.05390672
• SMILES: N1C(=O)/C(=C\c2ccc(F)cc2)/CC1=O
• Canonical SMILES: O=C1NC(=O)C/C/1=C/c1ccc(cc1)F
• InChI: InChI=1S/C11H8FNO2/c12-9-3-1-7(2-4-9)5-8-6-10(14)13-11(8)15/h1-5H,6H2,(H,13,14,15)
• InChIKey: OCRZOVATETYQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382090
• PubChem SID: 164332144
• PubChem CID: 54594072

CALCULATED PROPERTIES

• Acid pKa: 9.620735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2036445
• LogD (pH = 7.4): 1.2011021
• Log P: 1.2036769
• Molar Refractivity: 52.6442 cm^3
• Polarizability: 19.627415 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.054

Product Information

• Purity: 95%