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

C8H8BrF2NO3 — CID 23236713

IUPACethyl 5-[bromo(difluoro)methyl]-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C)noc1C(F)(F)Br
InChIInChI=1S/C8H8BrF2NO3/c1-3-14-7(13)5-4(2)12-15-6(5)8(9,10)11/h3H2,1-2H3
InChIKeyHHWRZRSYRGFJJA-UHFFFAOYSA-N
MW284.06 g/mol
LogP2.60
Rot. Bonds3

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

ethyl 5-[bromo(difluoro)methyl]-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 23236713) has the molecular formula C8H8BrF2NO3 and a molecular weight of 284.06 g/mol. Its IUPAC name is ethyl 5-[bromo(difluoro)methyl]-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[bromo(difluoro)methyl]-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID23236713
Molecular FormulaC8H8BrF2NO3
Molecular Weight284.06 g/mol
Exact Mass282.97
IUPAC Nameethyl 5-[bromo(difluoro)methyl]-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C)noc1C(F)(F)Br
InChIInChI=1S/C8H8BrF2NO3/c1-3-14-7(13)5-4(2)12-15-6(5)8(9,10)11/h3H2,1-2H3
InChIKeyHHWRZRSYRGFJJA-UHFFFAOYSA-N
XLogP2.60
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.06
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[bromo(difluoro)methyl]-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[bromo(difluoro)methyl]-3-methyl-1,2-oxazole-4-carboxylate (CID 23236713) is ethyl 5-[bromo(difluoro)methyl]-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[bromo(difluoro)methyl]-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[bromo(difluoro)methyl]-3-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(C)noc1C(F)(F)Br.
What is the InChIKey of ethyl 5-[bromo(difluoro)methyl]-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is HHWRZRSYRGFJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF2NO3/c1-3-14-7(13)5-4(2)12-15-6(5)8(9,10)11/h3H2,1-2H3.
What are the key properties of ethyl 5-[bromo(difluoro)methyl]-3-methyl-1,2-oxazole-4-carboxylate?
ethyl 5-[bromo(difluoro)methyl]-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 284.06 g/mol, XLogP of 2.60, 3 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-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 23236713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).