1-[6-(trifluoromethyl)pyridin-3-yl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 121213
• Molecular Formular: C10H5F3N2O2
• Molecular Mass: 242.1541096
• Monoisotopic Mass: 242.03031207
• SMILES: N1(C(=O)C=CC1=O)c1cnc(C(F)(F)F)cc1
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O2/c11-10(12,13)7-2-1-6(5-14-7)15-8(16)3-4-9(15)17/h1-5H
• InChIKey: WBCNDLJAQBINDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(trifluoromethyl)pyridin-3-yl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[6-(trifluoromethyl)pyridin-3-yl]pyrrole-2,5-dione
• Synonyms: 1-(6-(trifluoromethyl)pyridin-3-yl)-1H-pyrrole-2,5-dione

Database IDs

• PubChem SID: 162215566
• PubChem CID: 60177479

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2917547
• LogD (pH = 7.4): 1.291758
• Log P: 1.291758
• Molar Refractivity: 51.4705 cm^3
• Polarizability: 18.493362 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true