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

• ChemBase ID: 94629
• Molecular Formular: C11HF17N2O
• Molecular Mass: 500.1112944
• Monoisotopic Mass: 499.9817424
• SMILES: n1c(C(C(C(F)(F)F)(F)F)(F)F)cc(n1C(=O)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
• Canonical SMILES: O=C(C(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/C11HF17N2O/c12-5(13,8(19,20)10(23,24)25)2-1-3(30(29-2)4(31)7(16,17)18)6(14,15)9(21,22)11(26,27)28/h1H
• InChIKey: GZJJTYHKJVPBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(heptafluoropropyl)-1H-pyrazol-1-yl]-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-[3,5-bis(heptafluoropropyl)pyrazol-1-yl]-2,2,2-trifluoroethanone
• Synonyms: 3,5-Bis(heptafluoropropyl)-1-(trifluoroacetyl)pyrazole 97%

Database IDs

• MDL Number: MFCD00156027
• PubChem SID: 162081283
• PubChem CID: 2737796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.593687
• LogD (pH = 7.4): 5.593687
• Log P: 5.593687
• Molar Refractivity: 60.1508 cm^3
• Polarizability: 22.14797 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant