3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

C11H17F3N2O2S — CID 116627717

IUPAC3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCC(C)(C)C1NC(=O)CN(CCSC(F)(F)F)C1=O
InChIInChI=1S/C11H17F3N2O2S/c1-10(2,3)8-9(18)16(6-7(17)15-8)4-5-19-11(12,13)14/h8H,4-6H2,1-3H3,(H,15,17)
InChIKeyBFMDLRAXQZJJKB-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.61
Rot. Bonds3

About 3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (PubChem CID 116627717) has the molecular formula C11H17F3N2O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
PubChem CID116627717
Molecular FormulaC11H17F3N2O2S
Molecular Weight298.33 g/mol
Exact Mass298.10
IUPAC Name3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCC(C)(C)C1NC(=O)CN(CCSC(F)(F)F)C1=O
InChIInChI=1S/C11H17F3N2O2S/c1-10(2,3)8-9(18)16(6-7(17)15-8)4-5-19-11(12,13)14/h8H,4-6H2,1-3H3,(H,15,17)
InChIKeyBFMDLRAXQZJJKB-UHFFFAOYSA-N
XLogP1.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (CID 116627717) is 3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is CC(C)(C)C1NC(=O)CN(CCSC(F)(F)F)C1=O.
What is the InChIKey of 3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The InChIKey is BFMDLRAXQZJJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2S/c1-10(2,3)8-9(18)16(6-7(17)15-8)4-5-19-11(12,13)14/h8H,4-6H2,1-3H3,(H,15,17).
What are the key properties of 3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione has a molecular weight of 298.33 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is sourced from PubChem (CID 116627717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).