2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid

C9H13F5N2O4S — CID 118343616

IUPAC2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESO=C(O)C(F)(F)CS(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H13F5N2O4S/c10-8(11,7(17)18)6-21(19,20)16-3-1-15(2-4-16)5-9(12,13)14/h1-6H2,(H,17,18)
InChIKeyHEKIHTMKQPYJDQ-UHFFFAOYSA-N
MW340.27 g/mol
LogP0.22
Rot. Bonds5

About 2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid

2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid (PubChem CID 118343616) has the molecular formula C9H13F5N2O4S and a molecular weight of 340.27 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
PubChem CID118343616
Molecular FormulaC9H13F5N2O4S
Molecular Weight340.27 g/mol
Exact Mass340.05
IUPAC Name2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESO=C(O)C(F)(F)CS(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H13F5N2O4S/c10-8(11,7(17)18)6-21(19,20)16-3-1-15(2-4-16)5-9(12,13)14/h1-6H2,(H,17,18)
InChIKeyHEKIHTMKQPYJDQ-UHFFFAOYSA-N
XLogP0.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 50.22
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-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylacetic acid
CID 43362700
4-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid
CID 43362701
3-[4-(Difluoromethylsulfonyl)piperazin-1-yl]propanoic acid
CID 43522261
3-[4-(Trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid
CID 43522264
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 61454934
2-[4-(4,4,4-Trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid
CID 83047135
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
3-(4-Ethylpiperazin-1-yl)sulfonylpropanoic acid
CID 28710097
2-(4-Methylpiperazin-1-yl)sulfonylpropanoic acid
CID 61454252

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid (CID 118343616) is 2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid is O=C(O)C(F)(F)CS(=O)(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
The InChIKey is HEKIHTMKQPYJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5N2O4S/c10-8(11,7(17)18)6-21(19,20)16-3-1-15(2-4-16)5-9(12,13)14/h1-6H2,(H,17,18).
What are the key properties of 2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid has a molecular weight of 340.27 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 118343616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).