2,2,3,3,4,4,4-heptafluoro-1-[3-(nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]butan-1-one

• ChemBase ID: 100356
• Molecular Formular: C12HF19N2O
• Molecular Mass: 550.1188008
• Monoisotopic Mass: 549.97854884
• SMILES: n1c(cc(n1C(=O)C(C(F)(F)C(F)(F)F)(F)F)C(F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)n1nc(cc1C(F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12HF19N2O/c13-5(14,8(20,21)10(24,25)12(29,30)31)2-1-3(7(17,18)19)33(32-2)4(34)6(15,16)9(22,23)11(26,27)28/h1H
• InChIKey: HQHKWWJEFRQFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,4-heptafluoro-1-[3-(nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]butan-1-one
• IUPAC Traditional name: 2,2,3,3,4,4,4-heptafluoro-1-[3-(nonafluorobutyl)-5-(trifluoromethyl)pyrazol-1-yl]butan-1-one
• Synonyms: 1-(Heptafluorobutyryl)-3(5)-(nonafluorobutyl)-5(3)-(trifluoromethyl)pyrazole

Database IDs

• MDL Number: MFCD00155816
• PubChem SID: 162087394
• PubChem CID: 2774874

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: 24.055456 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant