ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate

C11H11ClF3NO2 — CID 133104197

IUPACethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(CCl)c1F
InChIInChI=1S/C11H11ClF3NO2/c1-2-18-9(17)3-6-7(11(14)15)5-16-8(4-12)10(6)13/h5,11H,2-4H2,1H3
InChIKeyQYCFGNUJGCMPGA-UHFFFAOYSA-N
MW281.66 g/mol
LogP3.00
Rot. Bonds5

About ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate

ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate (PubChem CID 133104197) has the molecular formula C11H11ClF3NO2 and a molecular weight of 281.66 g/mol. Its IUPAC name is ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate
PubChem CID133104197
Molecular FormulaC11H11ClF3NO2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Nameethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(CCl)c1F
InChIInChI=1S/C11H11ClF3NO2/c1-2-18-9(17)3-6-7(11(14)15)5-16-8(4-12)10(6)13/h5,11H,2-4H2,1H3
InChIKeyQYCFGNUJGCMPGA-UHFFFAOYSA-N
XLogP3.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-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-[3-bromo-2-(chloromethyl)-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134662548
ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
CID 133106345
ethyl 2-[2-(chloromethyl)-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 133104193
ethyl 2-[2-(bromomethyl)-5-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104418
ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134658629
ethyl 2-[3-(chloromethyl)-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 133101094
ethyl 2-[5-(difluoromethyl)-3-fluoro-2-nitro-4-pyridinyl]acetate
CID 133105114
ethyl 2-[3-amino-5-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 134671268
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate
CID 133105936
ethyl 2-[3-(chloromethyl)-2-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
CID 133106105
ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 133104227
ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661063

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate (CID 133104197) is ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate is CCOC(=O)Cc1c(C(F)F)cnc(CCl)c1F.
What is the InChIKey of ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate?
The InChIKey is QYCFGNUJGCMPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2/c1-2-18-9(17)3-6-7(11(14)15)5-16-8(4-12)10(6)13/h5,11H,2-4H2,1H3.
What are the key properties of ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate?
ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate has a molecular weight of 281.66 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate is sourced from PubChem (CID 133104197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).