6-(trifluoromethyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 288127
• Molecular Formular: C9H4F3NO2
• Molecular Mass: 215.1287696
• Monoisotopic Mass: 215.01941303
• SMILES: O=C1Nc2c(ccc(C(F)(F)F)c2)C1=O
• Canonical SMILES: O=C1C(=O)Nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C9H4F3NO2/c10-9(11,12)4-1-2-5-6(3-4)13-8(15)7(5)14/h1-3H,(H,13,14,15)
• InChIKey: CYVMRSKFRIKMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-(trifluoromethyl)-1H-indole-2,3-dione
• Synonyms: 6-Trifluoromethylisatin

Database IDs

• CAS Number: 343-69-1
• PubChem SID: 180673658
• PubChem CID: 10987649

CALCULATED PROPERTIES

• Acid pKa: 8.840374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4792037
• LogD (pH = 7.4): 2.4647007
• Log P: 2.479392
• Molar Refractivity: 46.4487 cm^3
• Polarizability: 15.939652 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%