ethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate

C11H11F3INO4 — CID 134659134

IUPACethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(OC)nc(OC(F)(F)F)c1I
InChIInChI=1S/C11H11F3INO4/c1-3-19-8(17)5-6-4-7(18-2)16-10(9(6)15)20-11(12,13)14/h4H,3,5H2,1-2H3
InChIKeyPXDSUASBWIUPML-UHFFFAOYSA-N
MW405.11 g/mol
LogP2.70
Rot. Bonds5

About ethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate

ethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate (PubChem CID 134659134) has the molecular formula C11H11F3INO4 and a molecular weight of 405.11 g/mol. Its IUPAC name is ethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
PubChem CID134659134
Molecular FormulaC11H11F3INO4
Molecular Weight405.11 g/mol
Exact Mass404.97
IUPAC Nameethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(OC)nc(OC(F)(F)F)c1I
InChIInChI=1S/C11H11F3INO4/c1-3-19-8(17)5-6-4-7(18-2)16-10(9(6)15)20-11(12,13)14/h4H,3,5H2,1-2H3
InChIKeyPXDSUASBWIUPML-UHFFFAOYSA-N
XLogP2.70
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.11
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-iodo-6-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664656
ethyl 2-[3-iodo-2-methyl-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659970
ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659124
ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134665864
ethyl 2-[3-methoxy-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 134681442
ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681321
ethyl 2-[5-iodo-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680696
ethyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679760
ethyl 2-[4-methoxy-6-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681865
ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659001
ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134679428
ethyl 2-[6-(fluoromethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134662016

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate (CID 134659134) is ethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate is CCOC(=O)Cc1cc(OC)nc(OC(F)(F)F)c1I.
What is the InChIKey of ethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The InChIKey is PXDSUASBWIUPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3INO4/c1-3-19-8(17)5-6-4-7(18-2)16-10(9(6)15)20-11(12,13)14/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate?
ethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate has a molecular weight of 405.11 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate is sourced from PubChem (CID 134659134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).