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

C12H10BrFN2O3 — CID 113377132

IUPACethyl 2-(5-bromo-2-fluoroanilino)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(Nc2cc(Br)ccc2F)n1
InChIInChI=1S/C12H10BrFN2O3/c1-2-18-11(17)10-6-19-12(16-10)15-9-5-7(13)3-4-8(9)14/h3-6H,2H2,1H3,(H,15,16)
InChIKeyGFSADLYPEWNXDG-UHFFFAOYSA-N
MW329.13 g/mol
LogP3.50
Rot. Bonds4

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

ethyl 2-(5-bromo-2-fluoroanilino)-1,3-oxazole-4-carboxylate (PubChem CID 113377132) has the molecular formula C12H10BrFN2O3 and a molecular weight of 329.13 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-fluoroanilino)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-fluoroanilino)-1,3-oxazole-4-carboxylate
PubChem CID113377132
Molecular FormulaC12H10BrFN2O3
Molecular Weight329.13 g/mol
Exact Mass327.99
IUPAC Nameethyl 2-(5-bromo-2-fluoroanilino)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(Nc2cc(Br)ccc2F)n1
InChIInChI=1S/C12H10BrFN2O3/c1-2-18-11(17)10-6-19-12(16-10)15-9-5-7(13)3-4-8(9)14/h3-6H,2H2,1H3,(H,15,16)
InChIKeyGFSADLYPEWNXDG-UHFFFAOYSA-N
XLogP3.50
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 53.50
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-2-fluoroanilino)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(5-bromo-2-fluoroanilino)-1,3-oxazole-4-carboxylate (CID 113377132) is ethyl 2-(5-bromo-2-fluoroanilino)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromo-2-fluoroanilino)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(5-bromo-2-fluoroanilino)-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(Nc2cc(Br)ccc2F)n1.
What is the InChIKey of ethyl 2-(5-bromo-2-fluoroanilino)-1,3-oxazole-4-carboxylate?
The InChIKey is GFSADLYPEWNXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O3/c1-2-18-11(17)10-6-19-12(16-10)15-9-5-7(13)3-4-8(9)14/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 2-(5-bromo-2-fluoroanilino)-1,3-oxazole-4-carboxylate?
ethyl 2-(5-bromo-2-fluoroanilino)-1,3-oxazole-4-carboxylate has a molecular weight of 329.13 g/mol, XLogP of 3.50, 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-2-fluoroanilino)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 113377132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).