5-chloro-1-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 40036
• Molecular Formular: C16H9ClF3NO2
• Molecular Mass: 339.6963696
• Monoisotopic Mass: 339.02739087
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Cl)Cc1cc(ccc1)C(F)(F)F
• Canonical SMILES: Clc1ccc2c(c1)C(=O)C(=O)N2Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H9ClF3NO2/c17-11-4-5-13-12(7-11)14(22)15(23)21(13)8-9-2-1-3-10(6-9)16(18,19)20/h1-7H,8H2
• InChIKey: AYQIJHRKAZYGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-chloro-1-{[3-(trifluoromethyl)phenyl]methyl}indole-2,3-dione
• Synonyms: 5-Chloro-1-[3-(trifluoromethyl)benzyl]-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD00141725
• PubChem SID: 162044799
• PubChem CID: 2782968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.021976
• LogD (pH = 7.4): 4.021976
• Log P: 4.021976
• Molar Refractivity: 78.982 cm^3
• Polarizability: 29.029207 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 168 °C; 165.5-168°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%