1-[2-(2-fluorophenyl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase ID: 270871
• Molecular Formular: C12H10FNO3
• Molecular Mass: 235.2111032
• Monoisotopic Mass: 235.06447141
• SMILES: N1(CC(=O)c2c(F)cccc2)C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1CC(=O)c1ccccc1F
• InChI: InChI=1S/C12H10FNO3/c13-9-4-2-1-3-8(9)10(15)7-14-11(16)5-6-12(14)17/h1-4H,5-7H2
• InChIKey: UJXDXPYWRKWESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-fluorophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[2-(2-fluorophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
• Synonyms: 1-[2-(2-fluorophenyl)-2-oxoethyl]pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD16208541
• PubChem SID: 164326781
• PubChem CID: 50989417

CALCULATED PROPERTIES

• Acid pKa: 14.601738
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6051288
• LogD (pH = 7.4): 0.60512877
• Log P: 0.6051288
• Molar Refractivity: 57.2962 cm^3
• Polarizability: 21.756935 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.666

Product Information

• Purity: 95%