4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole

C9H8F6N2 — CID 59050205

IUPAC4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole
SMILESCC(C)n1cc2c(n1)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C9H8F6N2/c1-4(2)17-3-5-6(16-17)8(12,13)9(14,15)7(5,10)11/h3-4H,1-2H3
InChIKeyJXVZLUXLUFDUDM-UHFFFAOYSA-N
MW258.16 g/mol
LogP3.30
Rot. Bonds1

About 4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole

4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole (PubChem CID 59050205) has the molecular formula C9H8F6N2 and a molecular weight of 258.16 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole.

Molecular Properties

Compound Name4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole
PubChem CID59050205
Molecular FormulaC9H8F6N2
Molecular Weight258.16 g/mol
Exact Mass258.06
IUPAC Name4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole
SMILESCC(C)n1cc2c(n1)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C9H8F6N2/c1-4(2)17-3-5-6(16-17)8(12,13)9(14,15)7(5,10)11/h3-4H,1-2H3
InChIKeyJXVZLUXLUFDUDM-UHFFFAOYSA-N
XLogP3.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole?
The IUPAC name of 4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole (CID 59050205) is 4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole.
What is the SMILES notation for 4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole?
The canonical SMILES for 4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole is CC(C)n1cc2c(n1)C(F)(F)C(F)(F)C2(F)F.
What is the InChIKey of 4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole?
The InChIKey is JXVZLUXLUFDUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6N2/c1-4(2)17-3-5-6(16-17)8(12,13)9(14,15)7(5,10)11/h3-4H,1-2H3.
What are the key properties of 4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole?
4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole has a molecular weight of 258.16 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6-hexafluoro-2-propan-2-ylcyclopenta[c]pyrazole is sourced from PubChem (CID 59050205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).