2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid

C5H4F3NO4 — CID 141337505

IUPAC2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)C1=CON(OC(F)(F)F)C1
InChIInChI=1S/C5H4F3NO4/c6-5(7,8)13-9-1-3(2-12-9)4(10)11/h2H,1H2,(H,10,11)
InChIKeyPJMWXDFONLPFJX-UHFFFAOYSA-N
MW199.08 g/mol
LogP0.65
Rot. Bonds2

About 2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid

2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid (PubChem CID 141337505) has the molecular formula C5H4F3NO4 and a molecular weight of 199.08 g/mol. Its IUPAC name is 2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid
PubChem CID141337505
Molecular FormulaC5H4F3NO4
Molecular Weight199.08 g/mol
Exact Mass199.01
IUPAC Name2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)C1=CON(OC(F)(F)F)C1
InChIInChI=1S/C5H4F3NO4/c6-5(7,8)13-9-1-3(2-12-9)4(10)11/h2H,1H2,(H,10,11)
InChIKeyPJMWXDFONLPFJX-UHFFFAOYSA-N
XLogP0.65
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.08
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid (CID 141337505) is 2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid is O=C(O)C1=CON(OC(F)(F)F)C1.
What is the InChIKey of 2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid?
The InChIKey is PJMWXDFONLPFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO4/c6-5(7,8)13-9-1-3(2-12-9)4(10)11/h2H,1H2,(H,10,11).
What are the key properties of 2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid?
2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid has a molecular weight of 199.08 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)-3H-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 141337505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).