ethyl 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate

C16H15F3N2O4 — CID 6620823

IUPACethyl 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate
SMILESCCOC(=O)c1ccccc1Oc1c(F)c(F)nc(NCCO)c1F
InChIInChI=1S/C16H15F3N2O4/c1-2-24-16(23)9-5-3-4-6-10(9)25-13-11(17)14(19)21-15(12(13)18)20-7-8-22/h3-6,22H,2,7-8H2,1H3,(H,20,21)
InChIKeyXFKVRSGWNNRNGV-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.87
Rot. Bonds7

About ethyl 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate

ethyl 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate (PubChem CID 6620823) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is ethyl 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate
PubChem CID6620823
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Nameethyl 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate
SMILESCCOC(=O)c1ccccc1Oc1c(F)c(F)nc(NCCO)c1F
InChIInChI=1S/C16H15F3N2O4/c1-2-24-16(23)9-5-3-4-6-10(9)25-13-11(17)14(19)21-15(12(13)18)20-7-8-22/h3-6,22H,2,7-8H2,1H3,(H,20,21)
InChIKeyXFKVRSGWNNRNGV-UHFFFAOYSA-N
XLogP2.87
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate?
The IUPAC name of ethyl 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate (CID 6620823) is ethyl 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate.
What is the SMILES notation for ethyl 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate?
The canonical SMILES for ethyl 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate is CCOC(=O)c1ccccc1Oc1c(F)c(F)nc(NCCO)c1F.
What is the InChIKey of ethyl 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate?
The InChIKey is XFKVRSGWNNRNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-2-24-16(23)9-5-3-4-6-10(9)25-13-11(17)14(19)21-15(12(13)18)20-7-8-22/h3-6,22H,2,7-8H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate?
ethyl 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate has a molecular weight of 356.30 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,3,5-trifluoro-6-(2-hydroxyethylamino)-4-pyridinyl]oxy]benzoate is sourced from PubChem (CID 6620823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).