1-[3,5-bis(nonafluorobutyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one

• ChemBase ID: 100513
• Molecular Formular: C15HF25N2O
• Molecular Mass: 700.14132
• Monoisotopic Mass: 699.96896816
• SMILES: n1c(cc(n1C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)n1nc(cc1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C15HF25N2O/c16-5(17,8(22,23)11(28,29)14(35,36)37)2-1-3(6(18,19)9(24,25)12(30,31)15(38,39)40)42(41-2)4(43)7(20,21)10(26,27)13(32,33)34/h1H
• InChIKey: BRICQRFYYRWLPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(nonafluorobutyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
• IUPAC Traditional name: 1-[3,5-bis(nonafluorobutyl)pyrazol-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
• Synonyms: 3,5-Bis(nonafluorobutyl)-1-(heptafluorobutyryl)pyrazole

Database IDs

• MDL Number: MFCD00155811
• PubChem SID: 162086401
• PubChem CID: 2774868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.396257
• LogD (pH = 7.4): 8.396257
• Log P: 8.396257
• Molar Refractivity: 78.8228 cm^3
• Polarizability: 29.794249 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant