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

C11H11F3INO3 — CID 134665864

IUPACethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(OC(F)(F)F)c(C)cc1I
InChIInChI=1S/C11H11F3INO3/c1-3-18-9(17)5-8-7(15)4-6(2)10(16-8)19-11(12,13)14/h4H,3,5H2,1-2H3
InChIKeyOUTNQBLPCGDZNE-UHFFFAOYSA-N
MW389.11 g/mol
LogP3.00
Rot. Bonds4

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

ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134665864) has the molecular formula C11H11F3INO3 and a molecular weight of 389.11 g/mol. Its IUPAC name is ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134665864
Molecular FormulaC11H11F3INO3
Molecular Weight389.11 g/mol
Exact Mass388.97
IUPAC Nameethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(OC(F)(F)F)c(C)cc1I
InChIInChI=1S/C11H11F3INO3/c1-3-18-9(17)5-8-7(15)4-6(2)10(16-8)19-11(12,13)14/h4H,3,5H2,1-2H3
InChIKeyOUTNQBLPCGDZNE-UHFFFAOYSA-N
XLogP3.00
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.11
LogP ≤ 53.00
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-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681321
ethyl 2-[5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134660731
ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134679428
ethyl 2-[5-amino-2-(aminomethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133086160
ethyl 2-[3-iodo-6-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659134
ethyl 2-[3-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679122
ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681211
ethyl 2-[3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 125129375
ethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681233
ethyl 2-[6-iodo-4-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134661495
ethyl 2-[3-iodo-2-methyl-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659970
methyl 2-[2-iodo-5-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664757

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134665864) is ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(OC(F)(F)F)c(C)cc1I.
What is the InChIKey of ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is OUTNQBLPCGDZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3INO3/c1-3-18-9(17)5-8-7(15)4-6(2)10(16-8)19-11(12,13)14/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate?
ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 389.11 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134665864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).