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

• ChemBase ID: 93562
• Molecular Formular: C12HF19N2O
• Molecular Mass: 550.1188008
• Monoisotopic Mass: 549.97854884
• SMILES: n1(C(=O)C(F)(F)F)nc(cc1C(F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)n1nc(cc1C(F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12HF19N2O/c13-5(14,2-1-3(6(15,16)17)33(32-2)4(34)7(18,19)20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)31/h1H
• InChIKey: XRMVBFQAGFWDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01075294
• PubChem SID: 162080247
• PubChem CID: 2782571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2943296
• LogD (pH = 7.4): 6.2943296
• Log P: 6.2943296
• Molar Refractivity: 64.8188 cm^3
• Polarizability: 24.054974 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant