5-(trifluoromethoxy)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 99469
• Molecular Formular: C9H6F3NO2
• Molecular Mass: 217.1446496
• Monoisotopic Mass: 217.0350631
• SMILES: N1c2c(cc(cc2)OC(F)(F)F)CC1=O
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C9H6F3NO2/c10-9(11,12)15-6-1-2-7-5(3-6)4-8(14)13-7/h1-3H,4H2,(H,13,14)
• InChIKey: NJZFZLIOCDIELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethoxy)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-(trifluoromethoxy)-1,3-dihydroindol-2-one
• Synonyms: 5-(Trifluoromethoxy)-1,3-dihydro-2H-indol-2-one; 2-Oxo-5-(trifluoromethoxy)indoline 98%

Database IDs

• CAS Number: 403853-48-5
• MDL Number: MFCD09027275
• PubChem SID: 162085734
• PubChem CID: 25307163

CALCULATED PROPERTIES

• Acid pKa: 13.101674
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5031617
• LogD (pH = 7.4): 2.503161
• Log P: 2.5031617
• Molar Refractivity: 42.6552 cm^3
• Polarizability: 16.540358 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant