ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate

C11H11BrClF2NO2 — CID 134674555

IUPACethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)nc(CBr)c1Cl
InChIInChI=1S/C11H11BrClF2NO2/c1-2-18-9(17)4-6-3-7(11(14)15)16-8(5-12)10(6)13/h3,11H,2,4-5H2,1H3
InChIKeyWQFWHOGSHIMFLG-UHFFFAOYSA-N
MW342.57 g/mol
LogP3.67
Rot. Bonds5

About ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate

ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate (PubChem CID 134674555) has the molecular formula C11H11BrClF2NO2 and a molecular weight of 342.57 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate
PubChem CID134674555
Molecular FormulaC11H11BrClF2NO2
Molecular Weight342.57 g/mol
Exact Mass340.96
IUPAC Nameethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)nc(CBr)c1Cl
InChIInChI=1S/C11H11BrClF2NO2/c1-2-18-9(17)4-6-3-7(11(14)15)16-8(5-12)10(6)13/h3,11H,2,4-5H2,1H3
InChIKeyWQFWHOGSHIMFLG-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate
CID 133106708
ethyl 2-[3-chloro-6-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 134674966
ethyl 2-[4-amino-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134683959
ethyl 2-[2-chloro-6-(difluoromethyl)-3-methoxy-4-pyridinyl]acetate
CID 134674935
ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
CID 133100264
ethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate
CID 134673251
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682292
ethyl 2-[6-amino-2-(bromomethyl)-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134684024
2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130075453
ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671836
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134685817

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate (CID 134674555) is ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1cc(C(F)F)nc(CBr)c1Cl.
What is the InChIKey of ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate?
The InChIKey is WQFWHOGSHIMFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClF2NO2/c1-2-18-9(17)4-6-3-7(11(14)15)16-8(5-12)10(6)13/h3,11H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate has a molecular weight of 342.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 134674555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).