3-(heptadecafluorooctyl)-5-phenyl-1H-pyrazole

• ChemBase ID: 93568
• Molecular Formular: C17H7F17N2
• Molecular Mass: 562.2237344
• Monoisotopic Mass: 562.03377797
• SMILES: [nH]1nc(C(F)(C(F)(C(F)(C(F)(C(F)(C(C(C(F)(F)F)(F)F)(F)F)F)F)F)F)F)cc1c1ccccc1
• Canonical SMILES: FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1n[nH]c(c1)c1ccccc1)F
• InChI: InChI=1S/C17H7F17N2/c18-10(19,9-6-8(35-36-9)7-4-2-1-3-5-7)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-6H,(H,35,36)
• InChIKey: JFFBORNEMOAZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptadecafluorooctyl)-5-phenyl-1H-pyrazole
• IUPAC Traditional name: 3-(heptadecafluorooctyl)-5-phenyl-1H-pyrazole
• Synonyms: 3-Perfluorooctyl-5-phenyl-1H-pyrazole

Database IDs

• MDL Number: MFCD04039180
• PubChem SID: 162080253
• PubChem CID: 2782576

CALCULATED PROPERTIES

• Acid pKa: 12.9640045
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.01285
• LogD (pH = 7.4): 8.012853
• Log P: 8.012855
• Molar Refractivity: 83.0368 cm^3
• Polarizability: 31.270618 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant