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

• ChemBase ID: 797142
• Molecular Formular: C9H3ClF3NO2
• Molecular Mass: 249.5738296
• Monoisotopic Mass: 248.98044068
• SMILES: C1(=O)C(=O)c2c(cc(cc2N1)C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(cc2c1C(=O)C(=O)N2)C(F)(F)F
• InChI: InChI=1S/C9H3ClF3NO2/c10-4-1-3(9(11,12)13)2-5-6(4)7(15)8(16)14-5/h1-2H,(H,14,15,16)
• InChIKey: YADKGWVLINRNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(trifluoromethyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4-chloro-6-(trifluoromethyl)-1H-indole-2,3-dione
• Synonyms: 4-Chloro-6-(trifluoroMethyl)indoline-2,3-dione

Database IDs

• CAS Number: 1332606-83-3

CALCULATED PROPERTIES

• Acid pKa: 8.744365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0832016
• LogD (pH = 7.4): 3.065194
• Log P: 3.0834367
• Molar Refractivity: 51.2535 cm^3
• Polarizability: 17.967474 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%