3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione

C7H9F3N2O4S — CID 66075966

IUPAC3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O4S/c1-6(2)5(14)11-4(13)3-12(6)17(15,16)7(8,9)10/h3H2,1-2H3,(H,11,13,14)
InChIKeyIOCIJVSBNGCVQR-UHFFFAOYSA-N
MW274.22 g/mol
LogP-0.43
Rot. Bonds1

About 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione

3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione (PubChem CID 66075966) has the molecular formula C7H9F3N2O4S and a molecular weight of 274.22 g/mol. Its IUPAC name is 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione
PubChem CID66075966
Molecular FormulaC7H9F3N2O4S
Molecular Weight274.22 g/mol
Exact Mass274.02
IUPAC Name3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O4S/c1-6(2)5(14)11-4(13)3-12(6)17(15,16)7(8,9)10/h3H2,1-2H3,(H,11,13,14)
InChIKeyIOCIJVSBNGCVQR-UHFFFAOYSA-N
XLogP-0.43
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2,2-dimethyl-3,5-dioxopiperazine-1-sulfonamide
CID 66074047
methyl N-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylcarbamate
CID 114464543
3,3-dimethyl-4-piperidin-4-ylsulfonylpiperazine-2,6-dione
CID 66076194
5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 66075128
2,2-dimethyl-3,5-dioxo-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 113463021
5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid
CID 66074935
4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
CID 82846168
4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
CID 66073842
4-(2-chloropyrimidin-5-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
CID 66074418
N-(2-methoxyethyl)-2,2-dimethyl-3,5-dioxopiperazine-1-sulfonamide
CID 114815928
4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3,3-dimethylpiperazine-2,6-dione
CID 79810820
3,3-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine-2,6-dione
CID 66075775

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione?
The IUPAC name of 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione (CID 66075966) is 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione.
What is the SMILES notation for 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione?
The canonical SMILES for 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione?
The InChIKey is IOCIJVSBNGCVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O4S/c1-6(2)5(14)11-4(13)3-12(6)17(15,16)7(8,9)10/h3H2,1-2H3,(H,11,13,14).
What are the key properties of 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione?
3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione has a molecular weight of 274.22 g/mol, XLogP of -0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazine-2,6-dione is sourced from PubChem (CID 66075966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).