4,6-difluoro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 95158
• Molecular Formular: C8H5F2NO
• Molecular Mass: 169.1282064
• Monoisotopic Mass: 169.03392023
• SMILES: N1c2c(c(cc(c2)F)F)CC1=O
• Canonical SMILES: O=C1Nc2c(C1)c(F)cc(c2)F
• InChI: InChI=1S/C8H5F2NO/c9-4-1-6(10)5-3-8(12)11-7(5)2-4/h1-2H,3H2,(H,11,12)
• InChIKey: RVFYSTJIJULFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4,6-difluoro-1,3-dihydroindol-2-one
• Synonyms: 4,6-Difluoro-1,3-dihydro-2H-indol-2-one; 4,6-Difluorooxindole

Database IDs

• CAS Number: 247564-57-4
• MDL Number: MFCD01075217
• PubChem SID: 162081808
• PubChem CID: 21282037

CALCULATED PROPERTIES

• Acid pKa: 12.219385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.357454
• LogD (pH = 7.4): 1.3574476
• Log P: 1.3574541
• Molar Refractivity: 40.0177 cm^3
• Polarizability: 13.995766 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant