ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate

C11H11BrClF2NO2 — CID 134686113

IUPACethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CCl)c(Br)c(C(F)F)n1
InChIInChI=1S/C11H11BrClF2NO2/c1-2-18-8(17)4-7-3-6(5-13)9(12)10(16-7)11(14)15/h3,11H,2,4-5H2,1H3
InChIKeyBMANKLWQGUNSTA-UHFFFAOYSA-N
MW342.57 g/mol
LogP3.63
Rot. Bonds5

About ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate

ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate (PubChem CID 134686113) has the molecular formula C11H11BrClF2NO2 and a molecular weight of 342.57 g/mol. Its IUPAC name is ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
PubChem CID134686113
Molecular FormulaC11H11BrClF2NO2
Molecular Weight342.57 g/mol
Exact Mass340.96
IUPAC Nameethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CCl)c(Br)c(C(F)F)n1
InChIInChI=1S/C11H11BrClF2NO2/c1-2-18-8(17)4-7-3-6(5-13)9(12)10(16-7)11(14)15/h3,11H,2,4-5H2,1H3
InChIKeyBMANKLWQGUNSTA-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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134684386
ethyl 5-bromo-4-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 134674811
ethyl 2-[4-bromo-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 134673677
ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 133100969
ethyl 2-[5-bromo-6-chloro-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134675410
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104625
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
CID 133100722
ethyl 2-[6-(aminomethyl)-5-bromo-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134686052
ethyl 2-[5-chloro-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134685508
ethyl 2-[6-bromo-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134682688
ethyl 2-[2-chloro-5-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674403
2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 130070813

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate (CID 134686113) is ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1cc(CCl)c(Br)c(C(F)F)n1.
What is the InChIKey of ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate?
The InChIKey is BMANKLWQGUNSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClF2NO2/c1-2-18-8(17)4-7-3-6(5-13)9(12)10(16-7)11(14)15/h3,11H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[5-bromo-4-(chloromethyl)-6-(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-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 134686113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).