ethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate

C11H11F4NO4 — CID 21198303

IUPACethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate
SMILESCCOC(=O)C(Oc1c(F)c(F)nc(F)c1F)C(C)O
InChIInChI=1S/C11H11F4NO4/c1-3-19-11(18)7(4(2)17)20-8-5(12)9(14)16-10(15)6(8)13/h4,7,17H,3H2,1-2H3
InChIKeyWLXYUJDFEDWGKU-UHFFFAOYSA-N
MW297.20 g/mol
LogP1.33
Rot. Bonds5

About ethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate

ethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate (PubChem CID 21198303) has the molecular formula C11H11F4NO4 and a molecular weight of 297.20 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate
PubChem CID21198303
Molecular FormulaC11H11F4NO4
Molecular Weight297.20 g/mol
Exact Mass297.06
IUPAC Nameethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate
SMILESCCOC(=O)C(Oc1c(F)c(F)nc(F)c1F)C(C)O
InChIInChI=1S/C11H11F4NO4/c1-3-19-11(18)7(4(2)17)20-8-5(12)9(14)16-10(15)6(8)13/h4,7,17H,3H2,1-2H3
InChIKeyWLXYUJDFEDWGKU-UHFFFAOYSA-N
XLogP1.33
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
The IUPAC name of ethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate (CID 21198303) is ethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
The canonical SMILES for ethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate is CCOC(=O)C(Oc1c(F)c(F)nc(F)c1F)C(C)O.
What is the InChIKey of ethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
The InChIKey is WLXYUJDFEDWGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO4/c1-3-19-11(18)7(4(2)17)20-8-5(12)9(14)16-10(15)6(8)13/h4,7,17H,3H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
ethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate has a molecular weight of 297.20 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate is sourced from PubChem (CID 21198303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).