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

• ChemBase ID: 286977
• Molecular Formular: C9H3F3INO2
• Molecular Mass: 341.0252996
• Monoisotopic Mass: 340.916061
• SMILES: O=C1Nc2c(c(C(F)(F)F)cc(I)c2)C1=O
• Canonical SMILES: Ic1cc2NC(=O)C(=O)c2c(c1)C(F)(F)F
• InChI: InChI=1S/C9H3F3INO2/c10-9(11,12)4-1-3(13)2-5-6(4)7(15)8(16)14-5/h1-2H,(H,14,15,16)
• InChIKey: PIZDFQVLDVEAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 259667-71-5
• PubChem SID: 180672508
• PubChem CID: 9997389

CALCULATED PROPERTIES

• Log P: 3.4083366
• Molar Refractivity: 59.8112 cm^3
• Polarizability: 21.529383 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.771879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4081159
• LogD (pH = 7.4): 3.3911896

PROPERTIES

Product Information

• Purity: 95+%