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

C11H8F6INO3 — CID 134679428

IUPACethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(I)c(C(F)(F)F)c(OC(F)(F)F)n1
InChIInChI=1S/C11H8F6INO3/c1-2-21-7(20)4-5-3-6(18)8(10(12,13)14)9(19-5)22-11(15,16)17/h3H,2,4H2,1H3
InChIKeyJGBFTRGQTIMRDA-UHFFFAOYSA-N
MW443.08 g/mol
LogP3.71
Rot. Bonds4

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

ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 134679428) has the molecular formula C11H8F6INO3 and a molecular weight of 443.08 g/mol. Its IUPAC name is ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID134679428
Molecular FormulaC11H8F6INO3
Molecular Weight443.08 g/mol
Exact Mass442.95
IUPAC Nameethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(I)c(C(F)(F)F)c(OC(F)(F)F)n1
InChIInChI=1S/C11H8F6INO3/c1-2-21-7(20)4-5-3-6(18)8(10(12,13)14)9(19-5)22-11(15,16)17/h3H,2,4H2,1H3
InChIKeyJGBFTRGQTIMRDA-UHFFFAOYSA-N
XLogP3.71
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.08
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134682168
ethyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679760
ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134660254
ethyl 2-[5-amino-4-(aminomethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133086133
ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134658943
ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134665864
ethyl 2-[6-methoxy-5-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681825
ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682417
ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659001
ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681321
ethyl 2-[6-(fluoromethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134662016
ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096650

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate (CID 134679428) is ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1cc(I)c(C(F)(F)F)c(OC(F)(F)F)n1.
What is the InChIKey of ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is JGBFTRGQTIMRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6INO3/c1-2-21-7(20)4-5-3-6(18)8(10(12,13)14)9(19-5)22-11(15,16)17/h3H,2,4H2,1H3.
What are the key properties of ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate has a molecular weight of 443.08 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 134679428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).