1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine

C10H13F9N2O4S2 — CID 118029358

IUPAC1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine
SMILESCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H13F9N2O4S2/c1-26(22,23)9(16,17)8(14,15)10(18,19)27(24,25)21-4-2-20(3-5-21)6-7(11,12)13/h2-6H2,1H3
InChIKeyXROVJLQNRWKEIF-UHFFFAOYSA-N
MW460.34 g/mol
LogP1.36
Rot. Bonds6

About 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine

1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 118029358) has the molecular formula C10H13F9N2O4S2 and a molecular weight of 460.34 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID118029358
Molecular FormulaC10H13F9N2O4S2
Molecular Weight460.34 g/mol
Exact Mass460.02
IUPAC Name1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine
SMILESCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H13F9N2O4S2/c1-26(22,23)9(16,17)8(14,15)10(18,19)27(24,25)21-4-2-20(3-5-21)6-7(11,12)13/h2-6H2,1H3
InChIKeyXROVJLQNRWKEIF-UHFFFAOYSA-N
XLogP1.36
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine (CID 118029358) is 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine is CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is XROVJLQNRWKEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F9N2O4S2/c1-26(22,23)9(16,17)8(14,15)10(18,19)27(24,25)21-4-2-20(3-5-21)6-7(11,12)13/h2-6H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine?
1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 460.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 118029358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).