1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine

C12H15F3N2O2S — CID 808004

IUPAC1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCS(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H15F3N2O2S/c1-20(18,19)17-7-5-16(6-8-17)11-4-2-3-10(9-11)12(13,14)15/h2-4,9H,5-8H2,1H3
InChIKeyNIOCHLHKASCPOY-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.79
Rot. Bonds2

About 1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine

1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 808004) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID808004
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.32 g/mol
Exact Mass308.08
IUPAC Name1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCS(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H15F3N2O2S/c1-20(18,19)17-7-5-16(6-8-17)11-4-2-3-10(9-11)12(13,14)15/h2-4,9H,5-8H2,1H3
InChIKeyNIOCHLHKASCPOY-UHFFFAOYSA-N
XLogP1.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine (CID 808004) is 1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine is CS(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is NIOCHLHKASCPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-20(18,19)17-7-5-16(6-8-17)11-4-2-3-10(9-11)12(13,14)15/h2-4,9H,5-8H2,1H3.
What are the key properties of 1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 308.32 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 808004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).