ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate

C12H12F5NO2 — CID 171029313

IUPACethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C)nc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C12H12F5NO2/c1-3-20-8(19)5-7-4-6(2)18-10(12(15,16)17)9(7)11(13)14/h4,11H,3,5H2,1-2H3
InChIKeyMITBTUDKXLHTIJ-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.45
Rot. Bonds4

About ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate

ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate (PubChem CID 171029313) has the molecular formula C12H12F5NO2 and a molecular weight of 297.22 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate
PubChem CID171029313
Molecular FormulaC12H12F5NO2
Molecular Weight297.22 g/mol
Exact Mass297.08
IUPAC Nameethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C)nc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C12H12F5NO2/c1-3-20-8(19)5-7-4-6(2)18-10(12(15,16)17)9(7)11(13)14/h4,11H,3,5H2,1-2H3
InChIKeyMITBTUDKXLHTIJ-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

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Related Compounds

ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 133103838
ethyl 2-[2-(difluoromethyl)-3-iodo-6-methyl-4-pyridinyl]acetate
CID 133101161
ethyl 2-[6-chloro-3-(difluoromethyl)-2-methyl-4-pyridinyl]acetate
CID 134685552
ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133100169
ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 134676322
ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate
CID 133104669
ethyl 3-(difluoromethyl)-6-fluoro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133104053
ethyl 2-[6-chloro-2-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134686447
ethyl 2-[5-bromo-4-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 134676313
ethyl 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134671964
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 133084760
ethyl 2-[2-amino-3-(difluoromethyl)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134663948

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate (CID 171029313) is ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1cc(C)nc(C(F)(F)F)c1C(F)F.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate?
The InChIKey is MITBTUDKXLHTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO2/c1-3-20-8(19)5-7-4-6(2)18-10(12(15,16)17)9(7)11(13)14/h4,11H,3,5H2,1-2H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[3-(difluoromethyl)-6-methyl-2-(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-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 171029313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).