1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 230622
• Molecular Formular: C11H5ClF3NO2
• Molecular Mass: 275.6111096
• Monoisotopic Mass: 274.99609075
• SMILES: N1(c2cc(C(F)(F)F)c(cc2)Cl)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C11H5ClF3NO2/c12-8-2-1-6(5-7(8)11(13,14)15)16-9(17)3-4-10(16)18/h1-5H
• InChIKey: FMMLGUZGAARYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
• Synonyms: 1-(4-Chloro-3-trifluoromethyl-phenyl)-pyrrole-2,5-dione

Database IDs

• CAS Number: 54647-10-8
• MDL Number: MFCD01839724
• PubChem SID: 164286532
• PubChem CID: 3729076

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.727624
• LogD (pH = 7.4): 2.7276247
• Log P: 2.7276247
• Molar Refractivity: 58.8042 cm^3
• Polarizability: 21.273663 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.133

Product Information

• Purity: 95%