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

C9H11F7N2O4S — CID 87075171

IUPAC2,2,3,3-tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H11F7N2O4S/c10-7(11,12)5-17-1-3-18(4-2-17)23(21,22)9(15,16)8(13,14)6(19)20/h1-5H2,(H,19,20)
InChIKeyYQMXURBXOFDZSJ-UHFFFAOYSA-N
MW376.25 g/mol
LogP0.81
Rot. Bonds5

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

2,2,3,3-tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid (PubChem CID 87075171) has the molecular formula C9H11F7N2O4S and a molecular weight of 376.25 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
PubChem CID87075171
Molecular FormulaC9H11F7N2O4S
Molecular Weight376.25 g/mol
Exact Mass376.03
IUPAC Name2,2,3,3-tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H11F7N2O4S/c10-7(11,12)5-17-1-3-18(4-2-17)23(21,22)9(15,16)8(13,14)6(19)20/h1-5H2,(H,19,20)
InChIKeyYQMXURBXOFDZSJ-UHFFFAOYSA-N
XLogP0.81
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 2,2,3,3-tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid (CID 87075171) is 2,2,3,3-tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2,2,3,3-tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 2,2,3,3-tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid is O=C(O)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2,2,3,3-tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
The InChIKey is YQMXURBXOFDZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F7N2O4S/c10-7(11,12)5-17-1-3-18(4-2-17)23(21,22)9(15,16)8(13,14)6(19)20/h1-5H2,(H,19,20).
What are the key properties of 2,2,3,3-tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
2,2,3,3-tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid has a molecular weight of 376.25 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 87075171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).