3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one

C7H11F3N2O3S — CID 63606397

IUPAC3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one
SMILESCC1(C)C(=O)NCCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O3S/c1-6(2)5(13)11-3-4-12(6)16(14,15)7(8,9)10/h3-4H2,1-2H3,(H,11,13)
InChIKeyQSHUTECLPKSYGA-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.05
Rot. Bonds1

About 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one

3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one (PubChem CID 63606397) has the molecular formula C7H11F3N2O3S and a molecular weight of 260.24 g/mol. Its IUPAC name is 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one
PubChem CID63606397
Molecular FormulaC7H11F3N2O3S
Molecular Weight260.24 g/mol
Exact Mass260.04
IUPAC Name3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one
SMILESCC1(C)C(=O)NCCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O3S/c1-6(2)5(13)11-3-4-12(6)16(14,15)7(8,9)10/h3-4H2,1-2H3,(H,11,13)
InChIKeyQSHUTECLPKSYGA-UHFFFAOYSA-N
XLogP0.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one 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 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one (CID 63606397) is 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one is CC1(C)C(=O)NCCN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one?
The InChIKey is QSHUTECLPKSYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O3S/c1-6(2)5(13)11-3-4-12(6)16(14,15)7(8,9)10/h3-4H2,1-2H3,(H,11,13).
What are the key properties of 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one?
3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one has a molecular weight of 260.24 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(trifluoromethylsulfonyl)piperazin-2-one is sourced from PubChem (CID 63606397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).