1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine

C9H17F3N2O2S — CID 21061568

IUPAC1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine
SMILESCC(C)(C)N1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O2S/c1-8(2,3)13-4-6-14(7-5-13)17(15,16)9(10,11)12/h4-7H2,1-3H3
InChIKeyZECTZSOYGNDMAY-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.25
Rot. Bonds1

About 1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine

1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine (PubChem CID 21061568) has the molecular formula C9H17F3N2O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine
PubChem CID21061568
Molecular FormulaC9H17F3N2O2S
Molecular Weight274.31 g/mol
Exact Mass274.10
IUPAC Name1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine
SMILESCC(C)(C)N1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O2S/c1-8(2,3)13-4-6-14(7-5-13)17(15,16)9(10,11)12/h4-7H2,1-3H3
InChIKeyZECTZSOYGNDMAY-UHFFFAOYSA-N
XLogP1.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-4-(trifluoromethylsulfonyl)piperazine
CID 57970215
1-Tert-butyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine
CID 58959476
N-tert-butyl-N-[[1-propan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
CID 70811662
N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide
CID 70811745
N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide
CID 70939900
N-methyl-N-[[1-propan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
CID 70939957
N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide
CID 88991615
N-tert-butyl-N-[2-[2,2-difluoroethyl(propan-2-yl)amino]ethyl]methanesulfonamide
CID 88991668
N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide
CID 89118451
N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide
CID 89118503
N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-methylmethanesulfonamide
CID 89901783
N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-ethylmethanesulfonamide
CID 121274627

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine?
The IUPAC name of 1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine (CID 21061568) is 1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine.
What is the SMILES notation for 1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine?
The canonical SMILES for 1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine is CC(C)(C)N1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine?
The InChIKey is ZECTZSOYGNDMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S/c1-8(2,3)13-4-6-14(7-5-13)17(15,16)9(10,11)12/h4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine?
1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine has a molecular weight of 274.31 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(trifluoromethylsulfonyl)piperazine is sourced from PubChem (CID 21061568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).