3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid

C11H19F3N2O3 — CID 61490551

IUPAC3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O3/c12-11(13,14)9-19-8-7-16-5-3-15(4-6-16)2-1-10(17)18/h1-9H2,(H,17,18)
InChIKeyPVLFPNDELPCDLO-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.66
Rot. Bonds7

About 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid

3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid (PubChem CID 61490551) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid
PubChem CID61490551
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O3/c12-11(13,14)9-19-8-7-16-5-3-15(4-6-16)2-1-10(17)18/h1-9H2,(H,17,18)
InChIKeyPVLFPNDELPCDLO-UHFFFAOYSA-N
XLogP0.66
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid (CID 61490551) is 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is PVLFPNDELPCDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c12-11(13,14)9-19-8-7-16-5-3-15(4-6-16)2-1-10(17)18/h1-9H2,(H,17,18).
What are the key properties of 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid?
3-[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, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 61490551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).