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

C10H9F3INO4 — CID 134675689

IUPACethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(I)c(OC(F)(F)F)c1OC
InChIInChI=1S/C10H9F3INO4/c1-3-18-9(16)5-4-15-8(14)7(6(5)17-2)19-10(11,12)13/h4H,3H2,1-2H3
InChIKeyNDJMGDSQKDVBKJ-UHFFFAOYSA-N
MW391.08 g/mol
LogP2.77
Rot. Bonds4

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

ethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134675689) has the molecular formula C10H9F3INO4 and a molecular weight of 391.08 g/mol. Its IUPAC name is ethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134675689
Molecular FormulaC10H9F3INO4
Molecular Weight391.08 g/mol
Exact Mass390.95
IUPAC Nameethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(I)c(OC(F)(F)F)c1OC
InChIInChI=1S/C10H9F3INO4/c1-3-18-9(16)5-4-15-8(14)7(6(5)17-2)19-10(11,12)13/h4H,3H2,1-2H3
InChIKeyNDJMGDSQKDVBKJ-UHFFFAOYSA-N
XLogP2.77
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.08
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134679107
ethyl 2-iodo-3-methoxy-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134659057
ethyl 4-methoxy-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670205
ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679497
ethyl 5-(aminomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665016
ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679962
methyl 5-(fluoromethyl)-6-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134680047
ethyl 4-(aminomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679427
ethyl 3-hydroxy-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666742
ethyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134667648
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
CID 134642160
4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134666863

Frequently Asked Questions

What is the IUPAC name of ethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate (CID 134675689) is ethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1cnc(I)c(OC(F)(F)F)c1OC.
What is the InChIKey of ethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is NDJMGDSQKDVBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3INO4/c1-3-18-9(16)5-4-15-8(14)7(6(5)17-2)19-10(11,12)13/h4H,3H2,1-2H3.
What are the key properties of ethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 391.08 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134675689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).