2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid

C11H19F3N2O3 — CID 62310694

IUPAC2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O3/c1-9(10(17)18)16-4-2-15(3-5-16)6-7-19-8-11(12,13)14/h9H,2-8H2,1H3,(H,17,18)
InChIKeyBRGZHVXXOQFVHH-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.66
Rot. Bonds6

About 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid

2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid (PubChem CID 62310694) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid
PubChem CID62310694
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O3/c1-9(10(17)18)16-4-2-15(3-5-16)6-7-19-8-11(12,13)14/h9H,2-8H2,1H3,(H,17,18)
InChIKeyBRGZHVXXOQFVHH-UHFFFAOYSA-N
XLogP0.66
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic 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 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid (CID 62310694) is 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is BRGZHVXXOQFVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-9(10(17)18)16-4-2-15(3-5-16)6-7-19-8-11(12,13)14/h9H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid?
2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 284.28 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62310694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).