ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate

C10H9BrF2INO2 — CID 133100568

IUPACethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(CBr)c(I)c1C(F)F
InChIInChI=1S/C10H9BrF2INO2/c1-2-17-10(16)8-6(9(12)13)7(14)5(3-11)4-15-8/h4,9H,2-3H2,1H3
InChIKeyXZIRPDXMIXJAOH-UHFFFAOYSA-N
MW419.99 g/mol
LogP3.70
Rot. Bonds4

About ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate

ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate (PubChem CID 133100568) has the molecular formula C10H9BrF2INO2 and a molecular weight of 419.99 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
PubChem CID133100568
Molecular FormulaC10H9BrF2INO2
Molecular Weight419.99 g/mol
Exact Mass418.88
IUPAC Nameethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(CBr)c(I)c1C(F)F
InChIInChI=1S/C10H9BrF2INO2/c1-2-17-10(16)8-6(9(12)13)7(14)5(3-11)4-15-8/h4,9H,2-3H2,1H3
InChIKeyXZIRPDXMIXJAOH-UHFFFAOYSA-N
XLogP3.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.99
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(bromomethyl)-3-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 133103884
ethyl 3-bromo-5-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate
CID 134662507
ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 133103881
ethyl 5-(bromomethyl)-4-(difluoromethyl)-2-fluoropyridine-3-carboxylate
CID 133103882
ethyl 4-(difluoromethyl)-3-iodo-5-methoxypyridine-2-carboxylate
CID 133102055
methyl 5-(chloromethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 130087626
ethyl 5-(aminomethyl)-4-(difluoromethyl)-2-iodopyridine-3-carboxylate
CID 133100784
ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate
CID 133100576
ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate
CID 133107206
ethyl 3-bromo-5-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylate
CID 134685320
ethyl 5-amino-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 134675966
ethyl 4-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 133100691

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate?
The IUPAC name of ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate (CID 133100568) is ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate?
The canonical SMILES for ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate is CCOC(=O)c1ncc(CBr)c(I)c1C(F)F.
What is the InChIKey of ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate?
The InChIKey is XZIRPDXMIXJAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2INO2/c1-2-17-10(16)8-6(9(12)13)7(14)5(3-11)4-15-8/h4,9H,2-3H2,1H3.
What are the key properties of ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate?
ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate has a molecular weight of 419.99 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate is sourced from PubChem (CID 133100568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).