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

C10H17F3N2O4S — CID 43362701

IUPAC4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O4S/c11-10(12,13)8-14-3-5-15(6-4-14)20(18,19)7-1-2-9(16)17/h1-8H2,(H,16,17)
InChIKeyFWWDGYJYBWKRCV-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.36
Rot. Bonds6

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

4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid (PubChem CID 43362701) has the molecular formula C10H17F3N2O4S and a molecular weight of 318.32 g/mol. Its IUPAC name is 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid
PubChem CID43362701
Molecular FormulaC10H17F3N2O4S
Molecular Weight318.32 g/mol
Exact Mass318.09
IUPAC Name4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O4S/c11-10(12,13)8-14-3-5-15(6-4-14)20(18,19)7-1-2-9(16)17/h1-8H2,(H,16,17)
InChIKeyFWWDGYJYBWKRCV-UHFFFAOYSA-N
XLogP0.36
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid?
The IUPAC name of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid (CID 43362701) is 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid?
The canonical SMILES for 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid is O=C(O)CCCS(=O)(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid?
The InChIKey is FWWDGYJYBWKRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4S/c11-10(12,13)8-14-3-5-15(6-4-14)20(18,19)7-1-2-9(16)17/h1-8H2,(H,16,17).
What are the key properties of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid?
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid has a molecular weight of 318.32 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoic acid is sourced from PubChem (CID 43362701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).