1-(2-fluorophenyl)-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 237427
• Molecular Formular: C11H8FNO2
• Molecular Mass: 205.1851232
• Monoisotopic Mass: 205.05390672
• SMILES: N1(C(=O)C=C(C1=O)C)c1c(F)cccc1
• Canonical SMILES: CC1=CC(=O)N(C1=O)c1ccccc1F
• InChI: InChI=1S/C11H8FNO2/c1-7-6-10(14)13(11(7)15)9-5-3-2-4-8(9)12/h2-6H,1H3
• InChIKey: SIFBMDYBXHGDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2-fluorophenyl)-3-methylpyrrole-2,5-dione
• Synonyms: 1-(2-fluorophenyl)-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD11642988
• PubChem SID: 164293337
• PubChem CID: 43236218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7839824
• LogD (pH = 7.4): 1.783984
• Log P: 1.7839841
• Molar Refractivity: 52.5992 cm^3
• Polarizability: 19.543798 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.921

Product Information

• Purity: 95%