ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate

C11H11BrClF2NO2 — CID 134686476

IUPACethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(Cl)cnc(C(F)F)c1CBr
InChIInChI=1S/C11H11BrClF2NO2/c1-2-18-9(17)3-6-7(4-12)10(11(14)15)16-5-8(6)13/h5,11H,2-4H2,1H3
InChIKeyQNZPRLBEVGDGEG-UHFFFAOYSA-N
MW342.57 g/mol
LogP3.67
Rot. Bonds5

About ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate

ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate (PubChem CID 134686476) has the molecular formula C11H11BrClF2NO2 and a molecular weight of 342.57 g/mol. Its IUPAC name is ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate
PubChem CID134686476
Molecular FormulaC11H11BrClF2NO2
Molecular Weight342.57 g/mol
Exact Mass340.96
IUPAC Nameethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(Cl)cnc(C(F)F)c1CBr
InChIInChI=1S/C11H11BrClF2NO2/c1-2-18-9(17)3-6-7(4-12)10(11(14)15)16-5-8(6)13/h5,11H,2-4H2,1H3
InChIKeyQNZPRLBEVGDGEG-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-[5-(bromomethyl)-4-chloro-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134686280
ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104427
ethyl 2-[4-chloro-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134674429
ethyl 2-[5-chloro-3-(difluoromethyl)-2-iodo-4-pyridinyl]acetate
CID 134673858
ethyl 2-[5-(bromomethyl)-6-chloro-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134672291
ethyl 2-[5-chloro-3-(difluoromethyl)-2-methoxy-4-pyridinyl]acetate
CID 134685478
ethyl 2-[4,5-dichloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676981
ethyl 2-[5-amino-3-bromo-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134669258
ethyl 2-[3-bromo-2-(difluoromethyl)-5-methyl-4-pyridinyl]acetate
CID 134675934
ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134684866
ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 133104227
ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674682

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate (CID 134686476) is ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1c(Cl)cnc(C(F)F)c1CBr.
What is the InChIKey of ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate?
The InChIKey is QNZPRLBEVGDGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClF2NO2/c1-2-18-9(17)3-6-7(4-12)10(11(14)15)16-5-8(6)13/h5,11H,2-4H2,1H3.
What are the key properties of ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[3-(bromomethyl)-5-chloro-2-(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-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 134686476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).