2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine

C12H23F3N2O2S — CID 83059996

IUPAC2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine
SMILESCCC1CN(S(=O)(=O)CCCC(F)(F)F)C(CC)CN1
InChIInChI=1S/C12H23F3N2O2S/c1-3-10-9-17(11(4-2)8-16-10)20(18,19)7-5-6-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeySBNVPKUXRLNFTC-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.12
Rot. Bonds6

About 2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine

2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine (PubChem CID 83059996) has the molecular formula C12H23F3N2O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine.

Molecular Properties

Compound Name2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine
PubChem CID83059996
Molecular FormulaC12H23F3N2O2S
Molecular Weight316.39 g/mol
Exact Mass316.14
IUPAC Name2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine
SMILESCCC1CN(S(=O)(=O)CCCC(F)(F)F)C(CC)CN1
InChIInChI=1S/C12H23F3N2O2S/c1-3-10-9-17(11(4-2)8-16-10)20(18,19)7-5-6-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeySBNVPKUXRLNFTC-UHFFFAOYSA-N
XLogP2.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine?
The IUPAC name of 2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine (CID 83059996) is 2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine.
What is the SMILES notation for 2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine?
The canonical SMILES for 2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine is CCC1CN(S(=O)(=O)CCCC(F)(F)F)C(CC)CN1.
What is the InChIKey of 2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine?
The InChIKey is SBNVPKUXRLNFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O2S/c1-3-10-9-17(11(4-2)8-16-10)20(18,19)7-5-6-12(13,14)15/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine?
2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine has a molecular weight of 316.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-1-(4,4,4-trifluorobutylsulfonyl)piperazine is sourced from PubChem (CID 83059996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).