1-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 241312
• Molecular Formular: C6H4F3NO2
• Molecular Mass: 179.0966696
• Monoisotopic Mass: 179.01941303
• SMILES: N1(C(=O)C=CC1=O)CC(F)(F)F
• Canonical SMILES: FC(CN1C(=O)C=CC1=O)(F)F
• InChI: InChI=1S/C6H4F3NO2/c7-6(8,9)3-10-4(11)1-2-5(10)12/h1-2H,3H2
• InChIKey: IWRBOJITNPGNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione
• Synonyms: 1-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD11149205
• PubChem SID: 164297222
• PubChem CID: 19821160

CALCULATED PROPERTIES

• Acid pKa: 17.80906
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5428694
• LogD (pH = 7.4): 0.5428694
• Log P: 0.5428694
• Molar Refractivity: 33.6982 cm^3
• Polarizability: 11.894562 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.113

Product Information

• Purity: 95%