ethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate

C9H10BrF2NO3 — CID 23236714

IUPACethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(CC)noc1C(F)(F)Br
InChIInChI=1S/C9H10BrF2NO3/c1-3-5-6(8(14)15-4-2)7(16-13-5)9(10,11)12/h3-4H2,1-2H3
InChIKeyHXECYISNOLUCGY-UHFFFAOYSA-N
MW298.08 g/mol
LogP2.86
Rot. Bonds4

About ethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate

ethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate (PubChem CID 23236714) has the molecular formula C9H10BrF2NO3 and a molecular weight of 298.08 g/mol. Its IUPAC name is ethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate
PubChem CID23236714
Molecular FormulaC9H10BrF2NO3
Molecular Weight298.08 g/mol
Exact Mass296.98
IUPAC Nameethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(CC)noc1C(F)(F)Br
InChIInChI=1S/C9H10BrF2NO3/c1-3-5-6(8(14)15-4-2)7(16-13-5)9(10,11)12/h3-4H2,1-2H3
InChIKeyHXECYISNOLUCGY-UHFFFAOYSA-N
XLogP2.86
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.08
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate
CID 2781473
Ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 10014880
Ethyl 5-acetyl-3-methylisoxazole-4-carboxylate
CID 3596327
Ethyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 3745090
Ethyl 3,5-dimethylisoxazole-4-carboxylate
CID 736348
Cyclobutylmethyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 71987741
Cyclobutylmethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 71987742
Ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-ethyl-1,2-oxazole-4-carboxylate
CID 11291159
Ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 23236712
Ethyl 5-[bromo(difluoro)methyl]-3-methyl-1,2-oxazole-4-carboxylate
CID 23236713
Ethyl 3-ethyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate
CID 23236716
4-Ethoxycarbonyl-5-methyl-3-trifluoromethylisoxazole
CID 13663957

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate (CID 23236714) is ethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(CC)noc1C(F)(F)Br.
What is the InChIKey of ethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate?
The InChIKey is HXECYISNOLUCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2NO3/c1-3-5-6(8(14)15-4-2)7(16-13-5)9(10,11)12/h3-4H2,1-2H3.
What are the key properties of ethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate?
ethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate has a molecular weight of 298.08 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[bromo(difluoro)methyl]-3-ethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 23236714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).