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

C11H10F4INO3 — CID 134681321

IUPACethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CF)c(OC(F)(F)F)nc1I
InChIInChI=1S/C11H10F4INO3/c1-2-19-8(18)4-6-3-7(5-12)10(17-9(6)16)20-11(13,14)15/h3H,2,4-5H2,1H3
InChIKeyJZBKOOUKGOEHLA-UHFFFAOYSA-N
MW407.10 g/mol
LogP3.16
Rot. Bonds5

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

ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134681321) has the molecular formula C11H10F4INO3 and a molecular weight of 407.10 g/mol. Its IUPAC name is ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134681321
Molecular FormulaC11H10F4INO3
Molecular Weight407.10 g/mol
Exact Mass406.96
IUPAC Nameethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CF)c(OC(F)(F)F)nc1I
InChIInChI=1S/C11H10F4INO3/c1-2-19-8(18)4-6-3-7(5-12)10(17-9(6)16)20-11(13,14)15/h3H,2,4-5H2,1H3
InChIKeyJZBKOOUKGOEHLA-UHFFFAOYSA-N
XLogP3.16
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.10
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-iodo-5-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664757
ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134665864
5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine
CID 134660811
2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134659895
ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659962
ethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659134
ethyl 2-[6-(fluoromethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134662016
ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134679428
ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134676575
methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134669964
ethyl 2-[3-iodo-2-methyl-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659970
ethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134668835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134681321) is ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1cc(CF)c(OC(F)(F)F)nc1I.
What is the InChIKey of ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is JZBKOOUKGOEHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4INO3/c1-2-19-8(18)4-6-3-7(5-12)10(17-9(6)16)20-11(13,14)15/h3H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 407.10 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134681321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).