3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid

C5HBrF3NO3 — CID 83913304

IUPAC3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(Br)noc1C(F)(F)F
InChIInChI=1S/C5HBrF3NO3/c6-3-1(4(11)12)2(13-10-3)5(7,8)9/h(H,11,12)
InChIKeyDWZRCUZVHLGUQQ-UHFFFAOYSA-N
MW259.96 g/mol
LogP2.15
Rot. Bonds1

About 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid

3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 83913304) has the molecular formula C5HBrF3NO3 and a molecular weight of 259.96 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
PubChem CID83913304
Molecular FormulaC5HBrF3NO3
Molecular Weight259.96 g/mol
Exact Mass258.91
IUPAC Name3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(Br)noc1C(F)(F)F
InChIInChI=1S/C5HBrF3NO3/c6-3-1(4(11)12)2(13-10-3)5(7,8)9/h(H,11,12)
InChIKeyDWZRCUZVHLGUQQ-UHFFFAOYSA-N
XLogP2.15
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.96
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid (CID 83913304) is 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid is O=C(O)c1c(Br)noc1C(F)(F)F.
What is the InChIKey of 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is DWZRCUZVHLGUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HBrF3NO3/c6-3-1(4(11)12)2(13-10-3)5(7,8)9/h(H,11,12).
What are the key properties of 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 259.96 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 83913304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).