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

C9H15F3N2O4S — CID 43362702

IUPAC3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O4S/c10-9(11,12)7-13-2-4-14(5-3-13)19(17,18)6-1-8(15)16/h1-7H2,(H,15,16)
InChIKeyGMLNLQHFDKGIBM-UHFFFAOYSA-N
MW304.29 g/mol
LogP-0.03
Rot. Bonds5

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

3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid (PubChem CID 43362702) has the molecular formula C9H15F3N2O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
PubChem CID43362702
Molecular FormulaC9H15F3N2O4S
Molecular Weight304.29 g/mol
Exact Mass304.07
IUPAC Name3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O4S/c10-9(11,12)7-13-2-4-14(5-3-13)19(17,18)6-1-8(15)16/h1-7H2,(H,15,16)
InChIKeyGMLNLQHFDKGIBM-UHFFFAOYSA-N
XLogP-0.03
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Analyze 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid (CID 43362702) is 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
The InChIKey is GMLNLQHFDKGIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4S/c10-9(11,12)7-13-2-4-14(5-3-13)19(17,18)6-1-8(15)16/h1-7H2,(H,15,16).
What are the key properties of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid?
3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid has a molecular weight of 304.29 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 43362702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).