ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate

C11H10ClF3INO3 — CID 134661070

IUPACethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(I)c(OC(F)(F)F)c1CCl
InChIInChI=1S/C11H10ClF3INO3/c1-2-19-8(18)3-6-5-17-10(16)9(7(6)4-12)20-11(13,14)15/h5H,2-4H2,1H3
InChIKeyIHKWZPUXWFDYOU-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.43
Rot. Bonds5

About ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate

ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134661070) has the molecular formula C11H10ClF3INO3 and a molecular weight of 423.56 g/mol. Its IUPAC name is ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134661070
Molecular FormulaC11H10ClF3INO3
Molecular Weight423.56 g/mol
Exact Mass422.93
IUPAC Nameethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(I)c(OC(F)(F)F)c1CCl
InChIInChI=1S/C11H10ClF3INO3/c1-2-19-8(18)3-6-5-17-10(16)9(7(6)4-12)20-11(13,14)15/h5H,2-4H2,1H3
InChIKeyIHKWZPUXWFDYOU-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248
ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659980
ethyl 2-[3-(chloromethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134660056
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 134665355
methyl 2-[5-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659206
ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659124
ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133101951
ethyl 2-[6-fluoro-5-(fluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134658523
ethyl 2-[4-(bromomethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134676598
ethyl 2-[3-(aminomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134666934
ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659962

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134661070) is ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(I)c(OC(F)(F)F)c1CCl.
What is the InChIKey of ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is IHKWZPUXWFDYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3INO3/c1-2-19-8(18)3-6-5-17-10(16)9(7(6)4-12)20-11(13,14)15/h5H,2-4H2,1H3.
What are the key properties of ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-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-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134661070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).