ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate

C10H9Br2F2NO2 — CID 134671978

IUPACethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C(F)F)cc1CBr
InChIInChI=1S/C10H9Br2F2NO2/c1-2-17-10(16)7-5(4-11)3-6(9(13)14)8(12)15-7/h3,9H,2,4H2,1H3
InChIKeyXLLTVYROFKIASK-UHFFFAOYSA-N
MW372.99 g/mol
LogP3.85
Rot. Bonds4

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

ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate (PubChem CID 134671978) has the molecular formula C10H9Br2F2NO2 and a molecular weight of 372.99 g/mol. Its IUPAC name is ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate
PubChem CID134671978
Molecular FormulaC10H9Br2F2NO2
Molecular Weight372.99 g/mol
Exact Mass370.90
IUPAC Nameethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C(F)F)cc1CBr
InChIInChI=1S/C10H9Br2F2NO2/c1-2-17-10(16)7-5(4-11)3-6(9(13)14)8(12)15-7/h3,9H,2,4H2,1H3
InChIKeyXLLTVYROFKIASK-UHFFFAOYSA-N
XLogP3.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.99
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 133107669
ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate
CID 133100576
ethyl 2-bromo-4-(bromomethyl)-6-(difluoromethyl)pyridine-3-carboxylate
CID 134662497
ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate
CID 134673743
ethyl 6-(bromomethyl)-3-(difluoromethyl)-5-fluoropyridine-2-carboxylate
CID 133104710
ethyl 3-bromo-5-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 134674901
ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
CID 134650646
2,6-dibromo-3-(bromomethyl)-5-(difluoromethyl)pyridine
CID 130098992
ethyl 5-(chloromethyl)-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 133103819
ethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
CID 134675103
ethyl 3-bromo-5-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate
CID 134662507
ethyl 6-bromo-4-(difluoromethyl)-3-methoxypyridine-2-carboxylate
CID 134671675

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate (CID 134671978) is ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1nc(Br)c(C(F)F)cc1CBr.
What is the InChIKey of ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate?
The InChIKey is XLLTVYROFKIASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2F2NO2/c1-2-17-10(16)7-5(4-11)3-6(9(13)14)8(12)15-7/h3,9H,2,4H2,1H3.
What are the key properties of ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate?
ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate has a molecular weight of 372.99 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 134671978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).