7-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 293426
• Molecular Formular: C9H4F3NO3
• Molecular Mass: 231.1281696
• Monoisotopic Mass: 231.01432765
• SMILES: O=C1Nc2c(cccc2OC(F)(F)F)C1=O
• Canonical SMILES: O=C1C(=O)Nc2c1cccc2OC(F)(F)F
• InChI: InChI=1S/C9H4F3NO3/c10-9(11,12)16-5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)
• InChIKey: JDVUYYNGNVYMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-(trifluoromethoxy)-1H-indole-2,3-dione
• Synonyms: 7-TRIFLUOROMETHOXY-ISATIN; 7-Trifluoromethoxyisatin

Database IDs

• CAS Number: 149125-30-4
• PubChem SID: 180678957
• PubChem CID: 16099928

CALCULATED PROPERTIES

• Acid pKa: 8.189297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0318122
• LogD (pH = 7.4): 2.9707842
• Log P: 3.0326552
• Molar Refractivity: 43.5453 cm^3
• Polarizability: 16.7475 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%