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

• ChemBase ID: 256613
• Molecular Formular: C9H4F3NO3
• Molecular Mass: 231.1281696
• Monoisotopic Mass: 231.01432765
• SMILES: C1(=O)Nc2c(C1=O)ccc(c2)OC(F)(F)F
• Canonical SMILES: O=C1C(=O)Nc2c1ccc(c2)OC(F)(F)F
• InChI: InChI=1S/C9H4F3NO3/c10-9(11,12)16-4-1-2-5-6(3-4)13-8(15)7(5)14/h1-3H,(H,13,14,15)
• InChIKey: NHPRQRZWXLBANJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-(trifluoromethoxy)-1H-indole-2,3-dione
• Synonyms: 6-(trifluoromethoxy)-1H-indole-2,3-dione; 6-(Trifluoromethoxy)indoline-2,3-dione

Database IDs

• CAS Number: 162252-92-8
• MDL Number: MFCD06804530
• PubChem SID: 164312523
• PubChem CID: 10105281

CALCULATED PROPERTIES

• Acid pKa: 8.765094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0324311
• LogD (pH = 7.4): 3.015244
• Log P: 3.0326552
• Molar Refractivity: 43.5453 cm^3
• Polarizability: 16.746052 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%; 95+%; 98%