4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine

C10H19F3N2O2S — CID 138497396

IUPAC4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine
SMILESCC(C)(C)N1CCN(S(C)(=O)=O)C(C(F)(F)F)C1
InChIInChI=1S/C10H19F3N2O2S/c1-9(2,3)14-5-6-15(18(4,16)17)8(7-14)10(11,12)13/h8H,5-7H2,1-4H3
InChIKeyANBGCKLSXYNBOB-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.29
Rot. Bonds1

About 4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine

4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine (PubChem CID 138497396) has the molecular formula C10H19F3N2O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine
PubChem CID138497396
Molecular FormulaC10H19F3N2O2S
Molecular Weight288.33 g/mol
Exact Mass288.11
IUPAC Name4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine
SMILESCC(C)(C)N1CCN(S(C)(=O)=O)C(C(F)(F)F)C1
InChIInChI=1S/C10H19F3N2O2S/c1-9(2,3)14-5-6-15(18(4,16)17)8(7-14)10(11,12)13/h8H,5-7H2,1-4H3
InChIKeyANBGCKLSXYNBOB-UHFFFAOYSA-N
XLogP1.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine?
The IUPAC name of 4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine (CID 138497396) is 4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine.
What is the SMILES notation for 4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine?
The canonical SMILES for 4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine is CC(C)(C)N1CCN(S(C)(=O)=O)C(C(F)(F)F)C1.
What is the InChIKey of 4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine?
The InChIKey is ANBGCKLSXYNBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O2S/c1-9(2,3)14-5-6-15(18(4,16)17)8(7-14)10(11,12)13/h8H,5-7H2,1-4H3.
What are the key properties of 4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine?
4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine has a molecular weight of 288.33 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methylsulfonyl-2-(trifluoromethyl)piperazine is sourced from PubChem (CID 138497396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).