ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate

C10H9BrClF2NO2 — CID 134685855

IUPACethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Br)ncc(C(F)F)c1CCl
InChIInChI=1S/C10H9BrClF2NO2/c1-2-17-10(16)7-5(3-12)6(9(13)14)4-15-8(7)11/h4,9H,2-3H2,1H3
InChIKeyYHLFCRABTYEJTC-UHFFFAOYSA-N
MW328.54 g/mol
LogP3.70
Rot. Bonds4

About ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate

ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 134685855) has the molecular formula C10H9BrClF2NO2 and a molecular weight of 328.54 g/mol. Its IUPAC name is ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
PubChem CID134685855
Molecular FormulaC10H9BrClF2NO2
Molecular Weight328.54 g/mol
Exact Mass326.95
IUPAC Nameethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Br)ncc(C(F)F)c1CCl
InChIInChI=1S/C10H9BrClF2NO2/c1-2-17-10(16)7-5(3-12)6(9(13)14)4-15-8(7)11/h4,9H,2-3H2,1H3
InChIKeyYHLFCRABTYEJTC-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 ≤ 500328.54
LogP ≤ 53.70
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 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate
CID 134683196
ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate
CID 133100484
ethyl 3-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-2-carboxylate
CID 134684919
ethyl 2-bromo-5-(difluoromethyl)-3-methoxypyridine-4-carboxylate
CID 134685048
ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 130098444
ethyl 2-[3-bromo-2-(chloromethyl)-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134662548
ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate
CID 134668722
ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate
CID 134677907
ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 134678035
ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate
CID 134675985
ethyl 4-chloro-5-(difluoromethyl)-2-methoxypyridine-3-carboxylate
CID 134674054
ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate
CID 134674227

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate (CID 134685855) is ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1c(Br)ncc(C(F)F)c1CCl.
What is the InChIKey of ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is YHLFCRABTYEJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClF2NO2/c1-2-17-10(16)7-5(3-12)6(9(13)14)4-15-8(7)11/h4,9H,2-3H2,1H3.
What are the key properties of ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate?
ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 328.54 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 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134685855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).