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

C11H11F3INO4 — CID 134661506

IUPACethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC)ncc(OC(F)(F)F)c1I
InChIInChI=1S/C11H11F3INO4/c1-3-19-8(17)4-6-9(15)7(20-11(12,13)14)5-16-10(6)18-2/h5H,3-4H2,1-2H3
InChIKeyOVRPGIXFYYJVAI-UHFFFAOYSA-N
MW405.11 g/mol
LogP2.70
Rot. Bonds5

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

ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134661506) has the molecular formula C11H11F3INO4 and a molecular weight of 405.11 g/mol. Its IUPAC name is ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134661506
Molecular FormulaC11H11F3INO4
Molecular Weight405.11 g/mol
Exact Mass404.97
IUPAC Nameethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC)ncc(OC(F)(F)F)c1I
InChIInChI=1S/C11H11F3INO4/c1-3-19-8(17)4-6-9(15)7(20-11(12,13)14)5-16-10(6)18-2/h5H,3-4H2,1-2H3
InChIKeyOVRPGIXFYYJVAI-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-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659124
ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134667724
ethyl 2-[3-(chloromethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134660056
ethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate
CID 133102071
ethyl 2-[5-iodo-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680696
methyl 2-[3-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134665613
methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668868
ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134660254
methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664978
2-[4-iodo-5-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134680637
ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134662679
ethyl 2-[4-(bromomethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134676598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134661506) is ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1c(OC)ncc(OC(F)(F)F)c1I.
What is the InChIKey of ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is OVRPGIXFYYJVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3INO4/c1-3-19-8(17)4-6-9(15)7(20-11(12,13)14)5-16-10(6)18-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[4-iodo-2-methoxy-5-(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-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134661506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).