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

• ChemBase ID: 41308
• Molecular Formular: C11H6F3NO2
• Molecular Mass: 241.1660496
• Monoisotopic Mass: 241.0350631
• SMILES: N1(C(=O)C=CC1=O)c1cccc(c1)C(F)(F)F
• Canonical SMILES: O=C1C=CC(=O)N1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(15)17/h1-6H
• InChIKey: DQGGHYHHYCKIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
• Synonyms: 1-(3-(trifluoromethyl)phenyl)-1H-pyrrole-2,5-dione; 1-(3-Trifluoromethyl-phenyl)-pyrrole-2,5-dione; 1-[3-(Trifluoromethyl)phenyl]-1H-pyrrole-2,5-dione; N-(3-Trifluoromethyl)phenylmaleimide

Database IDs

• CAS Number: 53629-19-9
• MDL Number: MFCD00439448
• PubChem SID: 162046071
• PubChem CID: 708502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1235793
• LogD (pH = 7.4): 2.12358
• Log P: 2.12358
• Molar Refractivity: 53.9994 cm^3
• Polarizability: 19.265703 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 65 °C; 62-65°C; 67 - 69°C
• Hydrophobicity(logP): 2.522

Safety Information

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

Product Information

• Purity: >95%; 95%