5-methoxy-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 45140
• Molecular Formular: C10H8F3NO2
• Molecular Mass: 231.1712296
• Monoisotopic Mass: 231.05071316
• SMILES: N1C(=O)Cc2cc(c(cc12)C(F)(F)F)OC
• Canonical SMILES: COc1cc2CC(=O)Nc2cc1C(F)(F)F
• InChI: InChI=1S/C10H8F3NO2/c1-16-8-2-5-3-9(15)14-7(5)4-6(8)10(11,12)13/h2,4H,3H2,1H3,(H,14,15)
• InChIKey: ASXQIFMMGBUAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-methoxy-6-(trifluoromethyl)-1,3-dihydroindol-2-one
• Synonyms: 5-Methoxy-6-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD12922678
• PubChem SID: 162049903
• PubChem CID: 49757568

CALCULATED PROPERTIES

• Acid pKa: 13.097083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7922274
• LogD (pH = 7.4): 1.7922266
• Log P: 1.7922274
• Molar Refractivity: 52.0218 cm^3
• Polarizability: 18.306822 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228 °C; 226-228°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%