ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate

C13H12BrFN2O3 — CID 107592856

IUPACethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(Nc2cc(Br)c(F)cc2C)n1
InChIInChI=1S/C13H12BrFN2O3/c1-3-19-12(18)11-6-20-13(17-11)16-10-5-8(14)9(15)4-7(10)2/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyLQNPWTBNMYGAGR-UHFFFAOYSA-N
MW343.15 g/mol
LogP3.80
Rot. Bonds4

About ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate

ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate (PubChem CID 107592856) has the molecular formula C13H12BrFN2O3 and a molecular weight of 343.15 g/mol. Its IUPAC name is ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate
PubChem CID107592856
Molecular FormulaC13H12BrFN2O3
Molecular Weight343.15 g/mol
Exact Mass342.00
IUPAC Nameethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(Nc2cc(Br)c(F)cc2C)n1
InChIInChI=1S/C13H12BrFN2O3/c1-3-19-12(18)11-6-20-13(17-11)16-10-5-8(14)9(15)4-7(10)2/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyLQNPWTBNMYGAGR-UHFFFAOYSA-N
XLogP3.80
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate (CID 107592856) is ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(Nc2cc(Br)c(F)cc2C)n1.
What is the InChIKey of ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate?
The InChIKey is LQNPWTBNMYGAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O3/c1-3-19-12(18)11-6-20-13(17-11)16-10-5-8(14)9(15)4-7(10)2/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate?
ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate has a molecular weight of 343.15 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 107592856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).