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

C11H10ClF3INO3 — CID 134681211

IUPACethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(OC(F)(F)F)cc(I)c1CCl
InChIInChI=1S/C11H10ClF3INO3/c1-2-19-10(18)4-8-6(5-12)7(16)3-9(17-8)20-11(13,14)15/h3H,2,4-5H2,1H3
InChIKeyOIOMYVLYCXMKIS-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.43
Rot. Bonds5

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

ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134681211) has the molecular formula C11H10ClF3INO3 and a molecular weight of 423.56 g/mol. Its IUPAC name is ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134681211
Molecular FormulaC11H10ClF3INO3
Molecular Weight423.56 g/mol
Exact Mass422.93
IUPAC Nameethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(OC(F)(F)F)cc(I)c1CCl
InChIInChI=1S/C11H10ClF3INO3/c1-2-19-10(18)4-8-6(5-12)7(16)3-9(17-8)20-11(13,14)15/h3H,2,4-5H2,1H3
InChIKeyOIOMYVLYCXMKIS-UHFFFAOYSA-N
XLogP3.43
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659026
ethyl 2-[3-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679122
ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134678356
ethyl 2-[4-fluoro-3-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659708
ethyl 2-[3-iodo-2-methyl-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659970
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
ethyl 2-[3-methoxy-4-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681853
ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134663450
ethyl 2-[3-(chloromethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134660056
ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134665864
ethyl 2-[2-fluoro-3-(fluoromethyl)-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134665483
ethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677110

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134681211) is ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(OC(F)(F)F)cc(I)c1CCl.
What is the InChIKey of ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is OIOMYVLYCXMKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3INO3/c1-2-19-10(18)4-8-6(5-12)7(16)3-9(17-8)20-11(13,14)15/h3H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate?
ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 423.56 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134681211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).