1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium

C8H17F3N2O2S+2 — CID 2309895

IUPAC1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium
SMILESC[NH+]1CC[NH+](CCS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H15F3N2O2S/c1-12-2-4-13(5-3-12)6-7-16(14,15)8(9,10)11/h2-7H2,1H3/p+2
InChIKeyKXGKGTNTHGMESW-UHFFFAOYSA-P
MW262.30 g/mol
LogP-2.67
Rot. Bonds3

About 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium

1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium (PubChem CID 2309895) has the molecular formula C8H17F3N2O2S+2 and a molecular weight of 262.30 g/mol. Its IUPAC name is 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium
PubChem CID2309895
Molecular FormulaC8H17F3N2O2S+2
Molecular Weight262.30 g/mol
Exact Mass262.10
IUPAC Name1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium
SMILESC[NH+]1CC[NH+](CCS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H15F3N2O2S/c1-12-2-4-13(5-3-12)6-7-16(14,15)8(9,10)11/h2-7H2,1H3/p+2
InChIKeyKXGKGTNTHGMESW-UHFFFAOYSA-P
XLogP-2.67
TPSA43.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 5-2.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium?
The IUPAC name of 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium (CID 2309895) is 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium is C[NH+]1CC[NH+](CCS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium?
The InChIKey is KXGKGTNTHGMESW-UHFFFAOYSA-P. The full InChI is InChI=1S/C8H15F3N2O2S/c1-12-2-4-13(5-3-12)6-7-16(14,15)8(9,10)11/h2-7H2,1H3/p+2.
What are the key properties of 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium?
1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium has a molecular weight of 262.30 g/mol, XLogP of -2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium is sourced from PubChem (CID 2309895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).