ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate

C11H11BrClF2NO2 — CID 134676329

IUPACethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(Br)cc(C(F)F)c1CCl
InChIInChI=1S/C11H11BrClF2NO2/c1-2-18-10(17)4-8-7(5-13)6(11(14)15)3-9(12)16-8/h3,11H,2,4-5H2,1H3
InChIKeyZAXNMSZYOHYVTF-UHFFFAOYSA-N
MW342.57 g/mol
LogP3.63
Rot. Bonds5

About ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate

ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate (PubChem CID 134676329) has the molecular formula C11H11BrClF2NO2 and a molecular weight of 342.57 g/mol. Its IUPAC name is ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate
PubChem CID134676329
Molecular FormulaC11H11BrClF2NO2
Molecular Weight342.57 g/mol
Exact Mass340.96
IUPAC Nameethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(Br)cc(C(F)F)c1CCl
InChIInChI=1S/C11H11BrClF2NO2/c1-2-18-10(17)4-8-7(5-13)6(11(14)15)3-9(12)16-8/h3,11H,2,4-5H2,1H3
InChIKeyZAXNMSZYOHYVTF-UHFFFAOYSA-N
XLogP3.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 53.63
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-[2,6-dibromo-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134683692
ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134685817
ethyl 2-[3-bromo-2-(chloromethyl)-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134662548
ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 133104435
ethyl 2-[2-(chloromethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133101084
methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-6-methoxy-2-pyridinyl]acetate
CID 133099017
ethyl 2-[3-(chloromethyl)-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 133101094
ethyl 2-[6-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
CID 134675103
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
ethyl 2-[2-chloro-4-(difluoromethyl)-6-fluoro-3-pyridinyl]acetate
CID 134661969
ethyl 2-[2-chloro-4-(difluoromethyl)-6-methyl-3-pyridinyl]acetate
CID 134674976
ethyl 2-[6-chloro-4-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 134669651

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate (CID 134676329) is ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(Br)cc(C(F)F)c1CCl.
What is the InChIKey of ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate?
The InChIKey is ZAXNMSZYOHYVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClF2NO2/c1-2-18-10(17)4-8-7(5-13)6(11(14)15)3-9(12)16-8/h3,11H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate has a molecular weight of 342.57 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 134676329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).