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

• ChemBase ID: 99813
• Molecular Formular: C13HF21N2O
• Molecular Mass: 600.1263072
• Monoisotopic Mass: 599.97535528
• SMILES: n1c(cc(n1C(=O)C(C(C(F)(F)F)(F)F)(F)F)C(F)(F)C(F)(F)C(F)(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(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13HF21N2O/c14-5(15,8(20,21)11(26,27)28)2-1-3(6(16,17)9(22,23)12(29,30)31)36(35-2)4(37)7(18,19)10(24,25)13(32,33)34/h1H
• InChIKey: GZRFTWXRZIGKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00155810
• PubChem SID: 162086060
• PubChem CID: 2774867

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: 25.969109 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant