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

• ChemBase ID: 99742
• Molecular Formular: C9H4F3NO2
• Molecular Mass: 215.1287696
• Monoisotopic Mass: 215.01941303
• SMILES: N1c2ccc(cc2C(=O)C1=O)C(F)(F)F
• Canonical SMILES: O=C1Nc2c(C1=O)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H4F3NO2/c10-9(11,12)4-1-2-6-5(3-4)7(14)8(15)13-6/h1-3H,(H,13,14,15)
• InChIKey: WODYULWWVAMDCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-indole-2,3-dione
• Synonyms: 5-(Trifluoromethyl)indoline-2,3-dione; 5-(Trifluoromethyl)isatin; 5-(trifluoromethyl)-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• CAS Number: 345-32-4
• MDL Number: MFCD01569510
• PubChem SID: 162085992
• PubChem CID: 12351496

CALCULATED PROPERTIES

• Acid pKa: 8.908617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.479231
• LogD (pH = 7.4): 2.466803
• Log P: 2.479392
• Molar Refractivity: 46.4487 cm^3
• Polarizability: 15.939701 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.711

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%