ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate

C12H9F3N2O3 — CID 122477428

IUPACethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C12H9F3N2O3/c1-2-19-11(18)8-6-20-10(17-8)7-3-4-9(16-5-7)12(13,14)15/h3-6H,2H2,1H3
InChIKeyOTQREOMRSSLJQU-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.93
Rot. Bonds3

About ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate

ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate (PubChem CID 122477428) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate
PubChem CID122477428
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Nameethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C12H9F3N2O3/c1-2-19-11(18)8-6-20-10(17-8)7-3-4-9(16-5-7)12(13,14)15/h3-6H,2H2,1H3
InChIKeyOTQREOMRSSLJQU-UHFFFAOYSA-N
XLogP2.93
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate (CID 122477428) is ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(-c2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate?
The InChIKey is OTQREOMRSSLJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-2-19-11(18)8-6-20-10(17-8)7-3-4-9(16-5-7)12(13,14)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate?
ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate has a molecular weight of 286.21 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 122477428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).