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

• ChemBase ID: 100546
• Molecular Formular: C9H4F10N2O
• Molecular Mass: 346.124892
• Monoisotopic Mass: 346.01639496
• SMILES: n1c(C(F)(F)F)cc(n1C(=O)C(F)(F)C(F)(F)C(F)(F)F)C
• Canonical SMILES: Cc1cc(nn1C(=O)C(C(C(F)(F)F)(F)F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H4F10N2O/c1-3-2-4(7(12,13)14)20-21(3)5(22)6(10,11)8(15,16)9(17,18)19/h2H,1H3
• InChIKey: KCLISXDBTANDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00155820
• PubChem SID: 162087730
• PubChem CID: 2774879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.594113
• LogD (pH = 7.4): 3.594113
• Log P: 3.594113
• Molar Refractivity: 50.1133 cm^3
• Polarizability: 17.886074 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant