4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one

C11H11F3N2O3S — CID 47165925

IUPAC4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCN1
InChIInChI=1S/C11H11F3N2O3S/c12-11(13,14)20(18,19)9-3-1-8(2-4-9)16-6-5-15-10(17)7-16/h1-4H,5-7H2,(H,15,17)
InChIKeyPTEBLKHRIIOZJE-UHFFFAOYSA-N
MW308.28 g/mol
LogP0.92
Rot. Bonds2

About 4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one

4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one (PubChem CID 47165925) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is 4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one
PubChem CID47165925
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCN1
InChIInChI=1S/C11H11F3N2O3S/c12-11(13,14)20(18,19)9-3-1-8(2-4-9)16-6-5-15-10(17)7-16/h1-4H,5-7H2,(H,15,17)
InChIKeyPTEBLKHRIIOZJE-UHFFFAOYSA-N
XLogP0.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one?
The IUPAC name of 4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one (CID 47165925) is 4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one.
What is the SMILES notation for 4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one?
The canonical SMILES for 4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one is O=C1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCN1.
What is the InChIKey of 4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one?
The InChIKey is PTEBLKHRIIOZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c12-11(13,14)20(18,19)9-3-1-8(2-4-9)16-6-5-15-10(17)7-16/h1-4H,5-7H2,(H,15,17).
What are the key properties of 4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one?
4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one has a molecular weight of 308.28 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethylsulfonyl)phenyl]piperazin-2-one is sourced from PubChem (CID 47165925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).