ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate

C12H8BrF2NO3 — CID 150334987

IUPACethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2c(F)cc(Br)cc2F)on1
InChIInChI=1S/C12H8BrF2NO3/c1-2-18-12(17)9-5-10(19-16-9)11-7(14)3-6(13)4-8(11)15/h3-5H,2H2,1H3
InChIKeyGQMDLQBMMRWQFF-UHFFFAOYSA-N
MW332.10 g/mol
LogP3.56
Rot. Bonds3

About ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate

ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate (PubChem CID 150334987) has the molecular formula C12H8BrF2NO3 and a molecular weight of 332.10 g/mol. Its IUPAC name is ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate
PubChem CID150334987
Molecular FormulaC12H8BrF2NO3
Molecular Weight332.10 g/mol
Exact Mass330.97
IUPAC Nameethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2c(F)cc(Br)cc2F)on1
InChIInChI=1S/C12H8BrF2NO3/c1-2-18-12(17)9-5-10(19-16-9)11-7(14)3-6(13)4-8(11)15/h3-5H,2H2,1H3
InChIKeyGQMDLQBMMRWQFF-UHFFFAOYSA-N
XLogP3.56
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate (CID 150334987) is ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2c(F)cc(Br)cc2F)on1.
What is the InChIKey of ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate?
The InChIKey is GQMDLQBMMRWQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO3/c1-2-18-12(17)9-5-10(19-16-9)11-7(14)3-6(13)4-8(11)15/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate?
ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate has a molecular weight of 332.10 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromo-2,6-difluorophenyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 150334987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).