3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one

C10H17F3N2O3S — CID 83058923

IUPAC3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-2-8-9(16)14-5-6-15(8)19(17,18)7-3-4-10(11,12)13/h8H,2-7H2,1H3,(H,14,16)
InChIKeyKLKNALVDPLOTJA-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.87
Rot. Bonds5

About 3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one

3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one (PubChem CID 83058923) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one.

Molecular Properties

Compound Name3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one
PubChem CID83058923
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-2-8-9(16)14-5-6-15(8)19(17,18)7-3-4-10(11,12)13/h8H,2-7H2,1H3,(H,14,16)
InChIKeyKLKNALVDPLOTJA-UHFFFAOYSA-N
XLogP0.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one?
The IUPAC name of 3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one (CID 83058923) is 3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one.
What is the SMILES notation for 3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one?
The canonical SMILES for 3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one is CCC1C(=O)NCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one?
The InChIKey is KLKNALVDPLOTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-2-8-9(16)14-5-6-15(8)19(17,18)7-3-4-10(11,12)13/h8H,2-7H2,1H3,(H,14,16).
What are the key properties of 3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one?
3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one has a molecular weight of 302.32 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(4,4,4-trifluorobutylsulfonyl)piperazin-2-one is sourced from PubChem (CID 83058923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).