2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine

C12H15F3N2O2S — CID 62674069

IUPAC2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine
SMILESCC1CNCCN1c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2S/c1-9-8-16-6-7-17(9)10-2-4-11(5-3-10)20(18,19)12(13,14)15/h2-5,9,16H,6-8H2,1H3
InChIKeySUGYUADGQSLCGU-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.78
Rot. Bonds2

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

2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine (PubChem CID 62674069) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine.

Molecular Properties

Compound Name2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine
PubChem CID62674069
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine
SMILESCC1CNCCN1c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O2S/c1-9-8-16-6-7-17(9)10-2-4-11(5-3-10)20(18,19)12(13,14)15/h2-5,9,16H,6-8H2,1H3
InChIKeySUGYUADGQSLCGU-UHFFFAOYSA-N
XLogP1.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine?
The IUPAC name of 2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine (CID 62674069) is 2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine.
What is the SMILES notation for 2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine?
The canonical SMILES for 2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine is CC1CNCCN1c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine?
The InChIKey is SUGYUADGQSLCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-9-8-16-6-7-17(9)10-2-4-11(5-3-10)20(18,19)12(13,14)15/h2-5,9,16H,6-8H2,1H3.
What are the key properties of 2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine?
2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine has a molecular weight of 308.33 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine is sourced from PubChem (CID 62674069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).