1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine

C13H17F3N2O2S — CID 787181

IUPAC1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O2S/c1-21(19,20)18-8-6-17(7-9-18)10-11-4-2-3-5-12(11)13(14,15)16/h2-5H,6-10H2,1H3
InChIKeyXLFFPYZXEHNQMD-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.78
Rot. Bonds3

About 1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine

1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 787181) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID787181
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O2S/c1-21(19,20)18-8-6-17(7-9-18)10-11-4-2-3-5-12(11)13(14,15)16/h2-5H,6-10H2,1H3
InChIKeyXLFFPYZXEHNQMD-UHFFFAOYSA-N
XLogP1.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine (CID 787181) is 1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine is CS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is XLFFPYZXEHNQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-21(19,20)18-8-6-17(7-9-18)10-11-4-2-3-5-12(11)13(14,15)16/h2-5H,6-10H2,1H3.
What are the key properties of 1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 322.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 787181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).