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

• ChemBase ID: 795964
• Molecular Formular: C9H4F3NO2
• Molecular Mass: 215.1287696
• Monoisotopic Mass: 215.01941303
• SMILES: C1(=O)C(=O)c2c(cccc2N1)C(F)(F)F
• Canonical SMILES: O=C1Nc2c(C1=O)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C9H4F3NO2/c10-9(11,12)4-2-1-3-5-6(4)7(14)8(15)13-5/h1-3H,(H,13,14,15)
• InChIKey: RHIANQJNIOBETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4-(trifluoromethyl)-1H-indole-2,3-dione
• Synonyms: 4-(trifluoromethyl)indoline-2,3-dione

Database IDs

• CAS Number: 386-73-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4792078
• LogD (pH = 7.4): 2.46502
• Log P: 2.479392
• Molar Refractivity: 46.4487 cm^3
• Polarizability: 15.94078 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.850094

PROPERTIES

Product Information

• Purity: 98%