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

C12H9BrFNO3 — CID 142682727

IUPACethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccc(Br)cc2F)n1
InChIInChI=1S/C12H9BrFNO3/c1-2-17-12(16)10-6-18-11(15-10)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3
InChIKeyBLKKKMGUQQCVKZ-UHFFFAOYSA-N
MW314.11 g/mol
LogP3.42
Rot. Bonds3

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

ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate (PubChem CID 142682727) has the molecular formula C12H9BrFNO3 and a molecular weight of 314.11 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate
PubChem CID142682727
Molecular FormulaC12H9BrFNO3
Molecular Weight314.11 g/mol
Exact Mass312.97
IUPAC Nameethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccc(Br)cc2F)n1
InChIInChI=1S/C12H9BrFNO3/c1-2-17-12(16)10-6-18-11(15-10)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3
InChIKeyBLKKKMGUQQCVKZ-UHFFFAOYSA-N
XLogP3.42
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 142682771
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
ethyl 2-(5-fluoro-2-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 142693900
ethyl 2-(2-chlorophenyl)-1,3-oxazole-4-carboxylate
CID 53407303
ethyl 2-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,3-oxazole-4-carboxylate
CID 142682734
ethyl 2-[2-fluoro-4-[5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazole-4-carboxylate
CID 142682714
ethyl 2-(4-bromo-2-chlorophenoxy)-1,3-oxazole-4-carboxylate
CID 113376969
ethyl 2-(5-methylthiophen-2-yl)-1,3-oxazole-4-carboxylate
CID 171366901
ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate
CID 85472879
2-(4-bromo-2-methoxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 115370044
ethyl 2-(2,5-difluorophenyl)sulfanyl-1,3-oxazole-4-carboxylate
CID 113377396
2-(2,4-dibromophenyl)-1,3-oxazole-4-carboxylic acid
CID 107940915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate (CID 142682727) is ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(-c2ccc(Br)cc2F)n1.
What is the InChIKey of ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate?
The InChIKey is BLKKKMGUQQCVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO3/c1-2-17-12(16)10-6-18-11(15-10)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate?
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate has a molecular weight of 314.11 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 142682727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).