ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate

C11H9F6NO2 — CID 171030486

IUPACethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C11H9F6NO2/c1-2-20-9(19)5-7-3-6(10(12,13)14)4-8(18-7)11(15,16)17/h3-4H,2,5H2,1H3
InChIKeyONVLITUGQAEEQI-UHFFFAOYSA-N
MW301.19 g/mol
LogP3.22
Rot. Bonds3

About ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate

ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 171030486) has the molecular formula C11H9F6NO2 and a molecular weight of 301.19 g/mol. Its IUPAC name is ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID171030486
Molecular FormulaC11H9F6NO2
Molecular Weight301.19 g/mol
Exact Mass301.05
IUPAC Nameethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C11H9F6NO2/c1-2-20-9(19)5-7-3-6(10(12,13)14)4-8(18-7)11(15,16)17/h3-4H,2,5H2,1H3
InChIKeyONVLITUGQAEEQI-UHFFFAOYSA-N
XLogP3.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-4,6-bis(trifluoromethyl)pyridine
CID 133094723
ethyl 2-[2-amino-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 133098328
ethyl 2-[3-hydroxy-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 134666262
ethyl 2-[5-fluoro-4-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 134659768
ethyl 2-[3-methoxy-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 134681442
ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 133103838
methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097135
ethyl 2-[5-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133096647
ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096484
ethyl 2-[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096696
ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 12953395
ethyl 4-[4,6-bis(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 2747411

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate (CID 171030486) is ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is ONVLITUGQAEEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NO2/c1-2-20-9(19)5-7-3-6(10(12,13)14)4-8(18-7)11(15,16)17/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate has a molecular weight of 301.19 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 171030486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).