ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate

C10H9BrF2INO2 — CID 133100576

IUPACethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)F)c(I)cc1CBr
InChIInChI=1S/C10H9BrF2INO2/c1-2-17-10(16)7-5(4-11)3-6(14)8(15-7)9(12)13/h3,9H,2,4H2,1H3
InChIKeyAKLZUXKCZOXPFZ-UHFFFAOYSA-N
MW419.99 g/mol
LogP3.70
Rot. Bonds4

About ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate

ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate (PubChem CID 133100576) has the molecular formula C10H9BrF2INO2 and a molecular weight of 419.99 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate
PubChem CID133100576
Molecular FormulaC10H9BrF2INO2
Molecular Weight419.99 g/mol
Exact Mass418.88
IUPAC Nameethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)F)c(I)cc1CBr
InChIInChI=1S/C10H9BrF2INO2/c1-2-17-10(16)7-5(4-11)3-6(14)8(15-7)9(12)13/h3,9H,2,4H2,1H3
InChIKeyAKLZUXKCZOXPFZ-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 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate
CID 134671978
ethyl 5-chloro-6-(difluoromethyl)-3-iodopyridine-2-carboxylate
CID 134677140
ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 133107669
ethyl 3-bromo-6-(difluoromethyl)-5-hydroxypyridine-2-carboxylate
CID 134670794
ethyl 5-amino-3-bromo-6-(difluoromethyl)pyridine-2-carboxylate
CID 134658559
ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 133100568
ethyl 6-amino-4-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate
CID 134683777
ethyl 6-(bromomethyl)-2-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 133104718
ethyl 2-(difluoromethyl)-6-iodo-5-methoxypyridine-3-carboxylate
CID 133101859
ethyl 5-(bromomethyl)-4-chloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 134662410
ethyl 6-(bromomethyl)-3-(difluoromethyl)-5-fluoropyridine-2-carboxylate
CID 133104710
ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 134685236

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate?
The IUPAC name of ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate (CID 133100576) is ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate is CCOC(=O)c1nc(C(F)F)c(I)cc1CBr.
What is the InChIKey of ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate?
The InChIKey is AKLZUXKCZOXPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2INO2/c1-2-17-10(16)7-5(4-11)3-6(14)8(15-7)9(12)13/h3,9H,2,4H2,1H3.
What are the key properties of ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate?
ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-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 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate is sourced from PubChem (CID 133100576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).