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

• ChemBase ID: 98209
• Molecular Formular: C13HF21N2O
• Molecular Mass: 600.1263072
• Monoisotopic Mass: 599.97535528
• SMILES: n1c(cc(n1C(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F)C(F)(C(C(C(F)(F)F)(F)F)(F)F)F
• Canonical SMILES: O=C(C(C(C(C(F)(F)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/C13HF21N2O/c14-5(15,8(21,22)10(25,26)12(29,30)31)2-1-3(7(18,19)20)36(35-2)4(37)6(16,17)9(23,24)11(27,28)13(32,33)34/h1H
• InChIKey: SNBJCGOCNLEHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]pentan-1-one
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(nonafluorobutyl)-5-(trifluoromethyl)pyrazol-1-yl]pentan-1-one
• Synonyms: 3(5)-(Nonafluoro-1-butyl)-1-(nonafluoropentanoyl)-5(3)-(trifluoromethyl)pyrazole 97%

Database IDs

• MDL Number: MFCD00155879
• PubChem SID: 162084662
• PubChem CID: 2775817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.994972
• LogD (pH = 7.4): 6.994972
• Log P: 6.994972
• Molar Refractivity: 69.4868 cm^3
• Polarizability: 25.966505 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant