7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 59166
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: c1(c2NC(=O)Cc2ccc1)C(F)(F)F
• Canonical SMILES: O=C1Nc2c(C1)cccc2C(F)(F)F
• InChI: InChI=1S/C9H6F3NO/c10-9(11,12)6-3-1-2-5-4-7(14)13-8(5)6/h1-3H,4H2,(H,13,14)
• InChIKey: ODADMQRQVQRBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 7-(trifluoromethyl)-1,3-dihydroindol-2-one
• Synonyms: 7-(Trifluoromethyl)-1,3-dihydro-2H-indol-2-one; 7-(Trifluoromethyl)indolin-2-one

Database IDs

• CAS Number: 56341-40-3
• MDL Number: MFCD07783895
• PubChem SID: 162063929
• PubChem CID: 7213325

CALCULATED PROPERTIES

• Acid pKa: 11.635647
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9498984
• LogD (pH = 7.4): 1.9498737
• Log P: 1.9498987
• Molar Refractivity: 45.5586 cm^3
• Polarizability: 15.743546 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%