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

• ChemBase ID: 97188
• Molecular Formular: C14HF23N2O
• Molecular Mass: 650.1338136
• Monoisotopic Mass: 649.97216172
• SMILES: n1c(cc(n1C(=O)C(F)(F)C(C(F)(F)F)(F)F)C(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(C(C(F)(F)F)(F)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/C14HF23N2O/c15-5(16,8(22,23)10(26,27)11(28,29)12(30,31)14(35,36)37)2-1-3(7(19,20)21)39(38-2)4(40)6(17,18)9(24,25)13(32,33)34/h1H
• InChIKey: NSGZMAWWDWMSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01075272
• PubChem SID: 162083800
• PubChem CID: 2774876

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.695615
• LogD (pH = 7.4): 7.695615
• Log P: 7.695615
• Molar Refractivity: 74.1548 cm^3
• Polarizability: 27.878647 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant