6,6-dimethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-4-one

• ChemBase ID: 51473
• Molecular Formular: C10H11F3N2O
• Molecular Mass: 232.2023496
• Monoisotopic Mass: 232.08234764
• SMILES: c12c(n[nH]c1CC(CC2=O)(C)C)C(F)(F)F
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(n[nH]2)C(F)(F)F
• InChI: InChI=1S/C10H11F3N2O/c1-9(2)3-5-7(6(16)4-9)8(15-14-5)10(11,12)13/h3-4H2,1-2H3,(H,14,15)
• InChIKey: OFQAFLDKWBQAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-4-one
• IUPAC Traditional name: 6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-indazol-4-one
• Synonyms: 6,6-Dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one; 6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-3-(trifluoromethyl)-1H-indazole; 6,6-Dimethyl-1,5,6,7-tetrahydro-3-(trifluoromethyl)-4H-indazol-4-one

Database IDs

• CAS Number: 908111-34-2
• MDL Number: MFCD08692484
• PubChem SID: 162056236
• PubChem CID: 44190463

CALCULATED PROPERTIES

• Acid pKa: 9.063948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2000515
• LogD (pH = 7.4): 2.1910827
• Log P: 2.2001674
• Molar Refractivity: 52.671 cm^3
• Polarizability: 18.812576 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216 °C; 214-216°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%