2,2,2-trifluoro-1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one

• ChemBase ID: 94350
• Molecular Formular: C7H4F6N2O
• Molecular Mass: 246.1098792
• Monoisotopic Mass: 246.02278208
• SMILES: n1c(C(F)(F)F)cc(n1C(=O)C(F)(F)F)C
• Canonical SMILES: Cc1cc(nn1C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H4F6N2O/c1-3-2-4(6(8,9)10)14-15(3)5(16)7(11,12)13/h2H,1H3
• InChIKey: YTHGRSOAWXEOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• Synonyms: 5(3)-Methyl-1-(trifluoroacetyl)-3(5)-(trifluoromethyl)pyrazole

Database IDs

• MDL Number: MFCD00156035
• PubChem SID: 162081004
• PubChem CID: 2775530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1928277
• LogD (pH = 7.4): 2.1928277
• Log P: 2.1928277
• Molar Refractivity: 40.7773 cm^3
• Polarizability: 14.1652 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant