1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole

C9H4F12N2S2 — CID 102132702

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole
SMILESFC(F)(F)C(SSC(n1cccn1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4F12N2S2/c10-5(11,12)4(6(13,14)15)24-25-7(8(16,17)18,9(19,20)21)23-3-1-2-22-23/h1-4H
InChIKeyKUEBJZYRORVDQH-UHFFFAOYSA-N
MW432.26 g/mol
LogP5.54
Rot. Bonds4

About 1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole

1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole (PubChem CID 102132702) has the molecular formula C9H4F12N2S2 and a molecular weight of 432.26 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole
PubChem CID102132702
Molecular FormulaC9H4F12N2S2
Molecular Weight432.26 g/mol
Exact Mass431.96
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole
SMILESFC(F)(F)C(SSC(n1cccn1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4F12N2S2/c10-5(11,12)4(6(13,14)15)24-25-7(8(16,17)18,9(19,20)21)23-3-1-2-22-23/h1-4H
InChIKeyKUEBJZYRORVDQH-UHFFFAOYSA-N
XLogP5.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.26
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole (CID 102132702) is 1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole is FC(F)(F)C(SSC(n1cccn1)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole?
The InChIKey is KUEBJZYRORVDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F12N2S2/c10-5(11,12)4(6(13,14)15)24-25-7(8(16,17)18,9(19,20)21)23-3-1-2-22-23/h1-4H.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole?
1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole has a molecular weight of 432.26 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propan-2-yl]pyrazole is sourced from PubChem (CID 102132702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).