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

C11H12BrF2NO2 — CID 134672922

IUPACethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(C(F)F)cc1CBr
InChIInChI=1S/C11H12BrF2NO2/c1-2-17-10(16)4-9-7(5-12)3-8(6-15-9)11(13)14/h3,6,11H,2,4-5H2,1H3
InChIKeyCLFRYAVFLSLALB-UHFFFAOYSA-N
MW308.12 g/mol
LogP3.02
Rot. Bonds5

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

ethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate (PubChem CID 134672922) has the molecular formula C11H12BrF2NO2 and a molecular weight of 308.12 g/mol. Its IUPAC name is ethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate
PubChem CID134672922
Molecular FormulaC11H12BrF2NO2
Molecular Weight308.12 g/mol
Exact Mass307.00
IUPAC Nameethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(C(F)F)cc1CBr
InChIInChI=1S/C11H12BrF2NO2/c1-2-17-10(16)4-9-7(5-12)3-8(6-15-9)11(13)14/h3,6,11H,2,4-5H2,1H3
InChIKeyCLFRYAVFLSLALB-UHFFFAOYSA-N
XLogP3.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-bromo-3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate
CID 134685366
ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104108
ethyl 2-[2-(bromomethyl)-5-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104418
ethyl 2-[5-chloro-3-(difluoromethyl)-2-pyridinyl]acetate
CID 133088380
ethyl 2-[3-(bromomethyl)-4-cyano-5-(difluoromethyl)-2-pyridinyl]acetate
CID 133106722
ethyl 2-[5-bromo-3-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 134683899
ethyl 2-[5-(bromomethyl)-4-chloro-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134686280
ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134673151
ethyl 2-[3-amino-5-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 134671268
ethyl 2-[4-(difluoromethyl)-5-methyl-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 171029305
ethyl 2-[4-amino-5-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 134670668
ethyl 2-[4-bromo-5-chloro-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134677641

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate (CID 134672922) is ethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1ncc(C(F)F)cc1CBr.
What is the InChIKey of ethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate?
The InChIKey is CLFRYAVFLSLALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO2/c1-2-17-10(16)4-9-7(5-12)3-8(6-15-9)11(13)14/h3,6,11H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate has a molecular weight of 308.12 g/mol, XLogP of 3.02, 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-(difluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 134672922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).