3,4-dichloro-1-[(2-fluorophenyl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 252940
• Molecular Formular: C11H6Cl2FNO2
• Molecular Mass: 274.0752432
• Monoisotopic Mass: 272.97596202
• SMILES: N1(C(=O)C(=C(C1=O)Cl)Cl)Cc1c(F)cccc1
• Canonical SMILES: O=C1N(Cc2ccccc2F)C(=O)C(=C1Cl)Cl
• InChI: InChI=1S/C11H6Cl2FNO2/c12-8-9(13)11(17)15(10(8)16)5-6-3-1-2-4-7(6)14/h1-4H,5H2
• InChIKey: IRCGSNONKGXMRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1-[(2-fluorophenyl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dichloro-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
• Synonyms: 3,4-dichloro-1-(2-fluorobenzyl)-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD08691245
• PubChem SID: 164308850
• PubChem CID: 16227518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.232853
• LogD (pH = 7.4): 2.232853
• Log P: 2.232853
• Molar Refractivity: 62.6597 cm^3
• Polarizability: 23.421965 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.677

Product Information

• Purity: 95%