3,4-dichloro-1-(3,4-difluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 96021
• Molecular Formular: C10H3Cl2F2NO2
• Molecular Mass: 278.0391264
• Monoisotopic Mass: 276.95089014
• SMILES: N1(c2cc(c(cc2)F)F)C(=O)C(=C(C1=O)Cl)Cl
• Canonical SMILES: O=C1N(c2ccc(c(c2)F)F)C(=O)C(=C1Cl)Cl
• InChI: InChI=1S/C10H3Cl2F2NO2/c11-7-8(12)10(17)15(9(7)16)4-1-2-5(13)6(14)3-4/h1-3H
• InChIKey: JIAFUHKGKJWZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1-(3,4-difluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dichloro-1-(3,4-difluorophenyl)pyrrole-2,5-dione
• Synonyms: 3,4-dichloro-1-(3,4-difluorophenyl)-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD01935582
• PubChem SID: 162082670
• PubChem CID: 2780841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.30904
• LogD (pH = 7.4): 2.30904
• Log P: 2.30904
• Molar Refractivity: 58.0411 cm^3
• Polarizability: 21.462133 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true