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

C5H5F3N2O4S — CID 66082836

IUPAC4-(trifluoromethylsulfonyl)piperazine-2,6-dione
SMILESO=C1CN(S(=O)(=O)C(F)(F)F)CC(=O)N1
InChIInChI=1S/C5H5F3N2O4S/c6-5(7,8)15(13,14)10-1-3(11)9-4(12)2-10/h1-2H2,(H,9,11,12)
InChIKeyUIRQXTLICYFNKF-UHFFFAOYSA-N
MW246.17 g/mol
LogP-1.21
Rot. Bonds1

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

4-(trifluoromethylsulfonyl)piperazine-2,6-dione (PubChem CID 66082836) has the molecular formula C5H5F3N2O4S and a molecular weight of 246.17 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyl)piperazine-2,6-dione
PubChem CID66082836
Molecular FormulaC5H5F3N2O4S
Molecular Weight246.17 g/mol
Exact Mass245.99
IUPAC Name4-(trifluoromethylsulfonyl)piperazine-2,6-dione
SMILESO=C1CN(S(=O)(=O)C(F)(F)F)CC(=O)N1
InChIInChI=1S/C5H5F3N2O4S/c6-5(7,8)15(13,14)10-1-3(11)9-4(12)2-10/h1-2H2,(H,9,11,12)
InChIKeyUIRQXTLICYFNKF-UHFFFAOYSA-N
XLogP-1.21
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfonyl)piperazine-2,6-dione?
The IUPAC name of 4-(trifluoromethylsulfonyl)piperazine-2,6-dione (CID 66082836) is 4-(trifluoromethylsulfonyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(trifluoromethylsulfonyl)piperazine-2,6-dione?
The canonical SMILES for 4-(trifluoromethylsulfonyl)piperazine-2,6-dione is O=C1CN(S(=O)(=O)C(F)(F)F)CC(=O)N1.
What is the InChIKey of 4-(trifluoromethylsulfonyl)piperazine-2,6-dione?
The InChIKey is UIRQXTLICYFNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2O4S/c6-5(7,8)15(13,14)10-1-3(11)9-4(12)2-10/h1-2H2,(H,9,11,12).
What are the key properties of 4-(trifluoromethylsulfonyl)piperazine-2,6-dione?
4-(trifluoromethylsulfonyl)piperazine-2,6-dione has a molecular weight of 246.17 g/mol, XLogP of -1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyl)piperazine-2,6-dione is sourced from PubChem (CID 66082836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).