1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-methylpiperazine

C9H14F6N2O4S2 — CID 147983689

IUPAC1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(C)(=O)=O)CC1
InChIInChI=1S/C9H14F6N2O4S2/c1-16-3-5-17(6-4-16)23(20,21)9(14,15)7(10,11)8(12,13)22(2,18)19/h3-6H2,1-2H3
InChIKeyITSGBCRBLJJRDW-UHFFFAOYSA-N
MW392.34 g/mol
LogP0.43
Rot. Bonds5

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

1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-methylpiperazine (PubChem CID 147983689) has the molecular formula C9H14F6N2O4S2 and a molecular weight of 392.34 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-methylpiperazine
PubChem CID147983689
Molecular FormulaC9H14F6N2O4S2
Molecular Weight392.34 g/mol
Exact Mass392.03
IUPAC Name1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(C)(=O)=O)CC1
InChIInChI=1S/C9H14F6N2O4S2/c1-16-3-5-17(6-4-16)23(20,21)9(14,15)7(10,11)8(12,13)22(2,18)19/h3-6H2,1-2H3
InChIKeyITSGBCRBLJJRDW-UHFFFAOYSA-N
XLogP0.43
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 50.43
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-methylpiperazine?
The IUPAC name of 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-methylpiperazine (CID 147983689) is 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-methylpiperazine is CN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(C)(=O)=O)CC1.
What is the InChIKey of 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-methylpiperazine?
The InChIKey is ITSGBCRBLJJRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6N2O4S2/c1-16-3-5-17(6-4-16)23(20,21)9(14,15)7(10,11)8(12,13)22(2,18)19/h3-6H2,1-2H3.
What are the key properties of 1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-methylpiperazine?
1-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-methylpiperazine has a molecular weight of 392.34 g/mol, XLogP of 0.43, 5 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-methylpiperazine is sourced from PubChem (CID 147983689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).