ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate

C11H9BrF5NO2 — CID 134685359

IUPACethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(Br)cnc(C(F)F)c1C(F)(F)F
InChIInChI=1S/C11H9BrF5NO2/c1-2-20-7(19)3-5-6(12)4-18-9(10(13)14)8(5)11(15,16)17/h4,10H,2-3H2,1H3
InChIKeyNDPMTTDCNHBSPB-UHFFFAOYSA-N
MW362.09 g/mol
LogP3.91
Rot. Bonds4

About ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate

ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate (PubChem CID 134685359) has the molecular formula C11H9BrF5NO2 and a molecular weight of 362.09 g/mol. Its IUPAC name is ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate
PubChem CID134685359
Molecular FormulaC11H9BrF5NO2
Molecular Weight362.09 g/mol
Exact Mass360.97
IUPAC Nameethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(Br)cnc(C(F)F)c1C(F)(F)F
InChIInChI=1S/C11H9BrF5NO2/c1-2-20-7(19)3-5-6(12)4-18-9(10(13)14)8(5)11(15,16)17/h4,10H,2-3H2,1H3
InChIKeyNDPMTTDCNHBSPB-UHFFFAOYSA-N
XLogP3.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.09
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-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-[2-(difluoromethyl)-5-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029266
ethyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134684478
ethyl 2-[5-bromo-4-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 134676313
ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029308
ethyl 2-[4-amino-2-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134670665
ethyl 2-[3-bromo-2-(difluoromethyl)-5-methyl-4-pyridinyl]acetate
CID 134675934
ethyl 2-[5-amino-3-bromo-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134669258
ethyl 2-[5-bromo-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 134683897
ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100066
ethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate
CID 171029566
ethyl 2-[5-bromo-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate
CID 134673724
ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104427

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate (CID 134685359) is ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1c(Br)cnc(C(F)F)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate?
The InChIKey is NDPMTTDCNHBSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF5NO2/c1-2-20-7(19)3-5-6(12)4-18-9(10(13)14)8(5)11(15,16)17/h4,10H,2-3H2,1H3.
What are the key properties of ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate has a molecular weight of 362.09 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 134685359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).