2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid

C8H13F3N2O4S — CID 43362700

IUPAC2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O4S/c9-8(10,11)6-12-1-3-13(4-2-12)18(16,17)5-7(14)15/h1-6H2,(H,14,15)
InChIKeyYXBMPQQVLNADCU-UHFFFAOYSA-N
MW290.26 g/mol
LogP-0.42
Rot. Bonds4

About 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid

2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid (PubChem CID 43362700) has the molecular formula C8H13F3N2O4S and a molecular weight of 290.26 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid
PubChem CID43362700
Molecular FormulaC8H13F3N2O4S
Molecular Weight290.26 g/mol
Exact Mass290.05
IUPAC Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O4S/c9-8(10,11)6-12-1-3-13(4-2-12)18(16,17)5-7(14)15/h1-6H2,(H,14,15)
InChIKeyYXBMPQQVLNADCU-UHFFFAOYSA-N
XLogP-0.42
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 43362702
2,2,3,3-Tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 87075171
2,2-Difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 118343616
4-(2,2,2-Trifluoroethylsulfonyl)piperazine-1-carboxylic acid
CID 140288863
4-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid
CID 43362701
2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]acetic acid
CID 43521603
1-(Ethylsulfonyl)piperazine 2,2,2-trifluoroacetate
CID 45074762
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 61454934
3-[4-(4,4,4-Trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid
CID 83047761
2-[4-(4,4,4-Trifluorobutylsulfonyl)piperazin-1-yl]acetic acid
CID 83068611
2-((4-Methylpiperazin-1-yl)sulfonyl)acetic acid
CID 28773430
2-(4-Propylpiperazin-1-yl)sulfonylacetic acid
CID 28773609

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid (CID 43362700) is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid is O=C(O)CS(=O)(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid?
The InChIKey is YXBMPQQVLNADCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O4S/c9-8(10,11)6-12-1-3-13(4-2-12)18(16,17)5-7(14)15/h1-6H2,(H,14,15).
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid?
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid has a molecular weight of 290.26 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylacetic acid is sourced from PubChem (CID 43362700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).