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

C4HF3N2O3 — CID 83915034

IUPAC4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1C(F)(F)F
InChIInChI=1S/C4HF3N2O3/c5-4(6,7)2-1(3(10)11)8-12-9-2/h(H,10,11)
InChIKeyQNLXMQYFMQDPGZ-UHFFFAOYSA-N
MW182.06 g/mol
LogP0.79
Rot. Bonds1

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

4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid (PubChem CID 83915034) has the molecular formula C4HF3N2O3 and a molecular weight of 182.06 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid
PubChem CID83915034
Molecular FormulaC4HF3N2O3
Molecular Weight182.06 g/mol
Exact Mass181.99
IUPAC Name4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1C(F)(F)F
InChIInChI=1S/C4HF3N2O3/c5-4(6,7)2-1(3(10)11)8-12-9-2/h(H,10,11)
InChIKeyQNLXMQYFMQDPGZ-UHFFFAOYSA-N
XLogP0.79
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.06
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The IUPAC name of 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid (CID 83915034) is 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The canonical SMILES for 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid is O=C(O)c1nonc1C(F)(F)F.
What is the InChIKey of 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The InChIKey is QNLXMQYFMQDPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF3N2O3/c5-4(6,7)2-1(3(10)11)8-12-9-2/h(H,10,11).
What are the key properties of 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid?
4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid has a molecular weight of 182.06 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 83915034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).