1-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 44204
• Molecular Formular: C11H6F3NO3
• Molecular Mass: 257.1654496
• Monoisotopic Mass: 257.02997772
• SMILES: c1c(ccc(c1)OC(F)(F)F)N1C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H6F3NO3/c12-11(13,14)18-8-3-1-7(2-4-8)15-9(16)5-6-10(15)17/h1-6H
• InChIKey: QNYNUXQOTWCDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
• Synonyms: 1-[4-(Trifluoromethoxy)phenyl]-1H-pyrrole-2,5-dione; 1-[4-(Trifluoromethoxy)phenyl]-1H-pyrrole-2,5-dione; N-[4-(Trifluoromethoxy)phenyl]maleimide

Database IDs

• CAS Number: 68255-58-3
• MDL Number: MFCD00106927
• PubChem SID: 162048967
• PubChem CID: 676826

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6768422
• LogD (pH = 7.4): 2.6768432
• Log P: 2.6768432
• Molar Refractivity: 51.096 cm^3
• Polarizability: 20.05781 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 77 °C; 76-77°C
• Hydrophobicity(logP): 2.35

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%