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

C9H15F3N2O4S — CID 61454934

IUPAC2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O4S/c1-7(8(15)16)19(17,18)14-4-2-13(3-5-14)6-9(10,11)12/h7H,2-6H2,1H3,(H,15,16)
InChIKeyBFFDJBQHXCQDDX-UHFFFAOYSA-N
MW304.29 g/mol
LogP-0.03
Rot. Bonds4

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

2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid (PubChem CID 61454934) has the molecular formula C9H15F3N2O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
PubChem CID61454934
Molecular FormulaC9H15F3N2O4S
Molecular Weight304.29 g/mol
Exact Mass304.07
IUPAC Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O4S/c1-7(8(15)16)19(17,18)14-4-2-13(3-5-14)6-9(10,11)12/h7H,2-6H2,1H3,(H,15,16)
InChIKeyBFFDJBQHXCQDDX-UHFFFAOYSA-N
XLogP-0.03
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 5-0.03
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
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
3-[[2-(Dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60950230
3-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60952154
2-[[2-(Dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 61458017
2-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 61458199
Methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate
CID 61460241

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid (CID 61454934) is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid is CC(C(=O)O)S(=O)(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
The InChIKey is BFFDJBQHXCQDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4S/c1-7(8(15)16)19(17,18)14-4-2-13(3-5-14)6-9(10,11)12/h7H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid has a molecular weight of 304.29 g/mol, XLogP of -0.03, 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]sulfonylpropanoic acid is sourced from PubChem (CID 61454934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).