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

C5H2F3NO3 — CID 51063806

IUPAC3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1conc1C(F)(F)F
InChIInChI=1S/C5H2F3NO3/c6-5(7,8)3-2(4(10)11)1-12-9-3/h1H,(H,10,11)
InChIKeyBUHQKFQUHDDTHL-UHFFFAOYSA-N
MW181.07 g/mol
LogP1.39
Rot. Bonds1

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

3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 51063806) has the molecular formula C5H2F3NO3 and a molecular weight of 181.07 g/mol. Its IUPAC name is 3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
PubChem CID51063806
Molecular FormulaC5H2F3NO3
Molecular Weight181.07 g/mol
Exact Mass181.00
IUPAC Name3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1conc1C(F)(F)F
InChIInChI=1S/C5H2F3NO3/c6-5(7,8)3-2(4(10)11)1-12-9-3/h1H,(H,10,11)
InChIKeyBUHQKFQUHDDTHL-UHFFFAOYSA-N
XLogP1.39
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid (CID 51063806) is 3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid is O=C(O)c1conc1C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is BUHQKFQUHDDTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3NO3/c6-5(7,8)3-2(4(10)11)1-12-9-3/h1H,(H,10,11).
What are the key properties of 3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 181.07 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 51063806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).