ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate

C9H7Br2F2NO2 — CID 134683196

IUPACethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Br)ncc(C(F)F)c1Br
InChIInChI=1S/C9H7Br2F2NO2/c1-2-16-9(15)5-6(10)4(8(12)13)3-14-7(5)11/h3,8H,2H2,1H3
InChIKeyIOQNQMXCRBOZKL-UHFFFAOYSA-N
MW358.96 g/mol
LogP3.72
Rot. Bonds3

About ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate

ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 134683196) has the molecular formula C9H7Br2F2NO2 and a molecular weight of 358.96 g/mol. Its IUPAC name is ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate
PubChem CID134683196
Molecular FormulaC9H7Br2F2NO2
Molecular Weight358.96 g/mol
Exact Mass356.88
IUPAC Nameethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Br)ncc(C(F)F)c1Br
InChIInChI=1S/C9H7Br2F2NO2/c1-2-16-9(15)5-6(10)4(8(12)13)3-14-7(5)11/h3,8H,2H2,1H3
InChIKeyIOQNQMXCRBOZKL-UHFFFAOYSA-N
XLogP3.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.96
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134685855
ethyl 2-bromo-5-(difluoromethyl)-3-methoxypyridine-4-carboxylate
CID 134685048
ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate
CID 134677907
ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 134678035
ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate
CID 134668722
ethyl 3-bromo-5-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylate
CID 134685320
ethyl 5-bromo-3-(difluoromethyl)-2-methylpyridine-4-carboxylate
CID 134685203
ethyl 2-(aminomethyl)-5-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 133104158
ethyl 2-[4-bromo-5-(difluoromethyl)-2-methyl-3-pyridinyl]acetate
CID 134675939
ethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate
CID 130098237
ethyl 2-amino-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate
CID 134683617
ethyl 3-bromo-4-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 134677909

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate (CID 134683196) is ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1c(Br)ncc(C(F)F)c1Br.
What is the InChIKey of ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is IOQNQMXCRBOZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F2NO2/c1-2-16-9(15)5-6(10)4(8(12)13)3-14-7(5)11/h3,8H,2H2,1H3.
What are the key properties of ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate?
ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 358.96 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134683196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).