ethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate

C12H11F3N2O3 — CID 2728462

IUPACethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate
SMILESCCOC(=O)COc1nc(C)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C12H11F3N2O3/c1-3-19-10(18)6-20-11-8(5-16)9(12(13,14)15)4-7(2)17-11/h4H,3,6H2,1-2H3
InChIKeyOQFAUHLTEJMYOY-UHFFFAOYSA-N
MW288.23 g/mol
LogP2.22
Rot. Bonds4

About ethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate

ethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate (PubChem CID 2728462) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate
PubChem CID2728462
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Nameethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate
SMILESCCOC(=O)COc1nc(C)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C12H11F3N2O3/c1-3-19-10(18)6-20-11-8(5-16)9(12(13,14)15)4-7(2)17-11/h4H,3,6H2,1-2H3
InChIKeyOQFAUHLTEJMYOY-UHFFFAOYSA-N
XLogP2.22
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate?
The IUPAC name of ethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate (CID 2728462) is ethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate?
The canonical SMILES for ethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate is CCOC(=O)COc1nc(C)cc(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate?
The InChIKey is OQFAUHLTEJMYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-3-19-10(18)6-20-11-8(5-16)9(12(13,14)15)4-7(2)17-11/h4H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate?
ethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate has a molecular weight of 288.23 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 2728462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).