ethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate

C9H7F2I2NO2 — CID 134671919

IUPACethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)c(I)c(I)n1
InChIInChI=1S/C9H7F2I2NO2/c1-2-16-9(15)5-3-4(7(10)11)6(12)8(13)14-5/h3,7H,2H2,1H3
InChIKeyKLALAWXJEGCGSM-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.41
Rot. Bonds3

About ethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate

ethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate (PubChem CID 134671919) has the molecular formula C9H7F2I2NO2 and a molecular weight of 452.96 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate
PubChem CID134671919
Molecular FormulaC9H7F2I2NO2
Molecular Weight452.96 g/mol
Exact Mass452.85
IUPAC Nameethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)c(I)c(I)n1
InChIInChI=1S/C9H7F2I2NO2/c1-2-16-9(15)5-3-4(7(10)11)6(12)8(13)14-5/h3,7H,2H2,1H3
InChIKeyKLALAWXJEGCGSM-UHFFFAOYSA-N
XLogP3.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(difluoromethyl)-5-iodo-6-methoxypyridine-2-carboxylate
CID 133102147
ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate
CID 134684272
ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate
CID 134675985
ethyl 4-cyano-5-(difluoromethyl)-6-iodopyridine-2-carboxylate
CID 134661200
ethyl 4-(difluoromethyl)-5-hydroxy-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133102463
methyl 6-amino-4-(difluoromethyl)-5-iodopyridine-2-carboxylate
CID 130105555
ethyl 6-amino-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134664578
ethyl 5-(difluoromethyl)-6-iodo-2-methoxypyridine-3-carboxylate
CID 133102129
ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 133085207
ethyl 4-(difluoromethyl)-6-iodo-2-methylpyridine-3-carboxylate
CID 133101387
ethyl 4-(difluoromethyl)-2-iodo-6-methoxypyridine-3-carboxylate
CID 133102053
ethyl 5-cyano-4-(difluoromethyl)-6-methoxypyridine-2-carboxylate
CID 134685121

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate?
The IUPAC name of ethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate (CID 134671919) is ethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate is CCOC(=O)c1cc(C(F)F)c(I)c(I)n1.
What is the InChIKey of ethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate?
The InChIKey is KLALAWXJEGCGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2I2NO2/c1-2-16-9(15)5-3-4(7(10)11)6(12)8(13)14-5/h3,7H,2H2,1H3.
What are the key properties of ethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate?
ethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate has a molecular weight of 452.96 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-5,6-diiodopyridine-2-carboxylate is sourced from PubChem (CID 134671919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).