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

C12H12F5NO2 — CID 171029308

IUPACethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(C)c1C(F)(F)F
InChIInChI=1S/C12H12F5NO2/c1-3-20-9(19)4-7-8(11(13)14)5-18-6(2)10(7)12(15,16)17/h5,11H,3-4H2,1-2H3
InChIKeyFQPICCMCBZKWDF-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.45
Rot. Bonds4

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

ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate (PubChem CID 171029308) has the molecular formula C12H12F5NO2 and a molecular weight of 297.22 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate
PubChem CID171029308
Molecular FormulaC12H12F5NO2
Molecular Weight297.22 g/mol
Exact Mass297.08
IUPAC Nameethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(C)c1C(F)(F)F
InChIInChI=1S/C12H12F5NO2/c1-3-20-9(19)4-7-8(11(13)14)5-18-6(2)10(7)12(15,16)17/h5,11H,3-4H2,1-2H3
InChIKeyFQPICCMCBZKWDF-UHFFFAOYSA-N
XLogP3.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[5-(difluoromethyl)-2-methyl-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-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100066
ethyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134684478
ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 134662366
ethyl 2-[2-(difluoromethyl)-5-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029266
ethyl 2-[4-bromo-5-(difluoromethyl)-2-methyl-3-pyridinyl]acetate
CID 134675939
ethyl 2-[4-amino-5-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 134670668
ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134685359
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134681160
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate
CID 133105936
ethyl 2-[4-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 171029498
ethyl 2-[4-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661063
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate
CID 133105547

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate (CID 171029308) is ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1c(C(F)F)cnc(C)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate?
The InChIKey is FQPICCMCBZKWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO2/c1-3-20-9(19)4-7-8(11(13)14)5-18-6(2)10(7)12(15,16)17/h5,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate has a molecular weight of 297.22 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 171029308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).