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

C11H19F3N2O4S — CID 67334846

IUPACtert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O4S/c1-10(2,3)20-9(17)15-4-6-16(7-5-15)21(18,19)8-11(12,13)14/h4-8H2,1-3H3
InChIKeySXFSRJBTKKOHTF-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.43
Rot. Bonds2

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

tert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate (PubChem CID 67334846) has the molecular formula C11H19F3N2O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is tert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate
PubChem CID67334846
Molecular FormulaC11H19F3N2O4S
Molecular Weight332.34 g/mol
Exact Mass332.10
IUPAC Nametert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O4S/c1-10(2,3)20-9(17)15-4-6-16(7-5-15)21(18,19)8-11(12,13)14/h4-8H2,1-3H3
InChIKeySXFSRJBTKKOHTF-UHFFFAOYSA-N
XLogP1.43
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate (CID 67334846) is tert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate?
The InChIKey is SXFSRJBTKKOHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4S/c1-10(2,3)20-9(17)15-4-6-16(7-5-15)21(18,19)8-11(12,13)14/h4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate?
tert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate has a molecular weight of 332.34 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 67334846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).