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

• ChemBase ID: 121792
• Molecular Formular: C11H6F3NO2
• Molecular Mass: 241.1660496
• Monoisotopic Mass: 241.0350631
• SMILES: N1(c2c(C(F)(F)F)cccc2)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)7-3-1-2-4-8(7)15-9(16)5-6-10(15)17/h1-6H
• InChIKey: ZDJBEIFRRVXFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34520-59-7
• MDL Number: MFCD00439449
• PubChem SID: 162216145
• PubChem CID: 699571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1235788
• LogD (pH = 7.4): 2.12358
• Log P: 2.12358
• Molar Refractivity: 53.9994 cm^3
• Polarizability: 19.266623 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.522

Product Information

• Purity: 95%