3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one

C6H9F3N2O3S — CID 63608141

IUPAC3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3N2O3S/c1-4-5(12)10-2-3-11(4)15(13,14)6(7,8)9/h4H,2-3H2,1H3,(H,10,12)
InChIKeyZXSZTIYNWMXNMC-UHFFFAOYSA-N
MW246.21 g/mol
LogP-0.34
Rot. Bonds1

About 3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one

3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one (PubChem CID 63608141) has the molecular formula C6H9F3N2O3S and a molecular weight of 246.21 g/mol. Its IUPAC name is 3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one.

Molecular Properties

Compound Name3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one
PubChem CID63608141
Molecular FormulaC6H9F3N2O3S
Molecular Weight246.21 g/mol
Exact Mass246.03
IUPAC Name3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3N2O3S/c1-4-5(12)10-2-3-11(4)15(13,14)6(7,8)9/h4H,2-3H2,1H3,(H,10,12)
InChIKeyZXSZTIYNWMXNMC-UHFFFAOYSA-N
XLogP-0.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one?
The IUPAC name of 3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one (CID 63608141) is 3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one.
What is the SMILES notation for 3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one?
The canonical SMILES for 3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one is CC1C(=O)NCCN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one?
The InChIKey is ZXSZTIYNWMXNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O3S/c1-4-5(12)10-2-3-11(4)15(13,14)6(7,8)9/h4H,2-3H2,1H3,(H,10,12).
What are the key properties of 3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one?
3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one has a molecular weight of 246.21 g/mol, XLogP of -0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(trifluoromethylsulfonyl)piperazin-2-one is sourced from PubChem (CID 63608141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).