ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate

C10H8ClF3INO3 — CID 134679962

IUPACethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(CCl)c(I)c1OC(F)(F)F
InChIInChI=1S/C10H8ClF3INO3/c1-2-18-9(17)5-4-16-6(3-11)7(15)8(5)19-10(12,13)14/h4H,2-3H2,1H3
InChIKeyFPOLUGSTLJDWRB-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.50
Rot. Bonds4

About ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate

ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134679962) has the molecular formula C10H8ClF3INO3 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134679962
Molecular FormulaC10H8ClF3INO3
Molecular Weight409.53 g/mol
Exact Mass408.92
IUPAC Nameethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(CCl)c(I)c1OC(F)(F)F
InChIInChI=1S/C10H8ClF3INO3/c1-2-18-9(17)5-4-16-6(3-11)7(15)8(5)19-10(12,13)14/h4H,2-3H2,1H3
InChIKeyFPOLUGSTLJDWRB-UHFFFAOYSA-N
XLogP3.50
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.50
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

methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134667015
ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679497
ethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134675689
ethyl 5-(aminomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665016
ethyl 4-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134679107
ethyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134667648
ethyl 4-(aminomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679427
methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134660298
ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate
CID 102973367
ethyl 2-(fluoromethyl)-3-iodo-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134676743
ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680721
ethyl 4-methoxy-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670205

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate (CID 134679962) is ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1cnc(CCl)c(I)c1OC(F)(F)F.
What is the InChIKey of ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is FPOLUGSTLJDWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3INO3/c1-2-18-9(17)5-4-16-6(3-11)7(15)8(5)19-10(12,13)14/h4H,2-3H2,1H3.
What are the key properties of ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134679962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).