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

• ChemBase ID: 59406
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: N1(c2c(C(=O)C1=O)cccc2C(F)(F)F)C
• Canonical SMILES: O=C1c2cccc(c2N(C1=O)C)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO2/c1-14-7-5(8(15)9(14)16)3-2-4-6(7)10(11,12)13/h2-4H,1H3
• InChIKey: JAXOXOOOXCOXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-methyl-7-(trifluoromethyl)indole-2,3-dione
• Synonyms: 1-Methyl-7-(trifluoromethyl)-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD09028306
• PubChem SID: 162064169
• PubChem CID: 16766610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6934581
• LogD (pH = 7.4): 1.6934581
• Log P: 1.6934581
• Molar Refractivity: 49.5646 cm^3
• Polarizability: 17.717701 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false