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

C5H2F3NO3 — CID 68721568

IUPAC4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1nocc1C(F)(F)F
InChIInChI=1S/C5H2F3NO3/c6-5(7,8)2-1-12-9-3(2)4(10)11/h1H,(H,10,11)
InChIKeyPOXDZHHBGFZFQK-UHFFFAOYSA-N
MW181.07 g/mol
LogP1.39
Rot. Bonds1

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

4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 68721568) has the molecular formula C5H2F3NO3 and a molecular weight of 181.07 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid
PubChem CID68721568
Molecular FormulaC5H2F3NO3
Molecular Weight181.07 g/mol
Exact Mass181.00
IUPAC Name4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1nocc1C(F)(F)F
InChIInChI=1S/C5H2F3NO3/c6-5(7,8)2-1-12-9-3(2)4(10)11/h1H,(H,10,11)
InChIKeyPOXDZHHBGFZFQK-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 4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid (CID 68721568) is 4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1nocc1C(F)(F)F.
What is the InChIKey of 4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is POXDZHHBGFZFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3NO3/c6-5(7,8)2-1-12-9-3(2)4(10)11/h1H,(H,10,11).
What are the key properties of 4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid?
4-(trifluoromethyl)-1,2-oxazole-3-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 4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 68721568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).