1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine

C10H19F3N2O2S — CID 58959476

IUPAC1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine
SMILESCC(C)(C)N1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N2O2S/c1-9(2,3)14-4-6-15(7-5-14)18(16,17)8-10(11,12)13/h4-8H2,1-3H3
InChIKeyCMKRHODGUQWYOL-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.29
Rot. Bonds2

About 1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine

1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine (PubChem CID 58959476) has the molecular formula C10H19F3N2O2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine
PubChem CID58959476
Molecular FormulaC10H19F3N2O2S
Molecular Weight288.34 g/mol
Exact Mass288.11
IUPAC Name1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine
SMILESCC(C)(C)N1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N2O2S/c1-9(2,3)14-4-6-15(7-5-14)18(16,17)8-10(11,12)13/h4-8H2,1-3H3
InChIKeyCMKRHODGUQWYOL-UHFFFAOYSA-N
XLogP1.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine?
The IUPAC name of 1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine (CID 58959476) is 1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine.
What is the SMILES notation for 1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine?
The canonical SMILES for 1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine is CC(C)(C)N1CCN(S(=O)(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine?
The InChIKey is CMKRHODGUQWYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O2S/c1-9(2,3)14-4-6-15(7-5-14)18(16,17)8-10(11,12)13/h4-8H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine?
1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine has a molecular weight of 288.34 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine is sourced from PubChem (CID 58959476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).