ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate

C11H11F3INO4 — CID 134659124

IUPACethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(OC(F)(F)F)c(I)c1OC
InChIInChI=1S/C11H11F3INO4/c1-3-19-7(17)4-6-5-16-10(20-11(12,13)14)8(15)9(6)18-2/h5H,3-4H2,1-2H3
InChIKeyYJDDTQYPUFQMMC-UHFFFAOYSA-N
MW405.11 g/mol
LogP2.70
Rot. Bonds5

About ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate

ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134659124) has the molecular formula C11H11F3INO4 and a molecular weight of 405.11 g/mol. Its IUPAC name is ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134659124
Molecular FormulaC11H11F3INO4
Molecular Weight405.11 g/mol
Exact Mass404.97
IUPAC Nameethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(OC(F)(F)F)c(I)c1OC
InChIInChI=1S/C11H11F3INO4/c1-3-19-7(17)4-6-5-16-10(20-11(12,13)14)8(15)9(6)18-2/h5H,3-4H2,1-2H3
InChIKeyYJDDTQYPUFQMMC-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-[5-hydroxy-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659556
ethyl 2-[5-iodo-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680696
ethyl 2-[4-(bromomethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134676598
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248
ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661506
ethyl 2-[6-(aminomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660470
ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679121
ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134660254
ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677113
ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659980
ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662012
ethyl 2-[6-(aminomethyl)-5-hydroxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134659124) is ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(OC(F)(F)F)c(I)c1OC.
What is the InChIKey of ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is YJDDTQYPUFQMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3INO4/c1-3-19-7(17)4-6-5-16-10(20-11(12,13)14)8(15)9(6)18-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-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-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134659124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).