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

• ChemBase ID: 94399
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: N1c2ccc(cc2CC1=O)C(F)(F)F
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H6F3NO/c10-9(11,12)6-1-2-7-5(3-6)4-8(14)13-7/h1-3H,4H2,(H,13,14)
• InChIKey: RANTVMNWZIWPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-(trifluoromethyl)-1,3-dihydroindol-2-one
• Synonyms: 5-(Trifluoromethyl)indolin-2-one; 5-(Trifluoromethyl)indolin-2-one; 1,3-Dihydro-5-(trifluoromethyl)-2H-indol-2-one; 5-(Trifluoromethyl)-2-oxindole 97%; 5-(TRIFLUOROMETHYL)OXINDOLE

Database IDs

• CAS Number: 71293-62-4
• MDL Number: MFCD02179602
• PubChem SID: 162081053
• PubChem CID: 3734457

CALCULATED PROPERTIES

• Acid pKa: 11.803955
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9498985
• LogD (pH = 7.4): 1.9498816
• Log P: 1.9498987
• Molar Refractivity: 45.5586 cm^3
• Polarizability: 15.742807 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-186°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%