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

C4HF3N2O3 — CID 53418321

IUPAC5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylic acid
SMILESO=C(O)c1nnc(C(F)(F)F)o1
InChIInChI=1S/C4HF3N2O3/c5-4(6,7)3-9-8-1(12-3)2(10)11/h(H,10,11)
InChIKeyXPLONTOEZSMACT-UHFFFAOYSA-N
MW182.06 g/mol
LogP0.79
Rot. Bonds1

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

5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 53418321) has the molecular formula C4HF3N2O3 and a molecular weight of 182.06 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID53418321
Molecular FormulaC4HF3N2O3
Molecular Weight182.06 g/mol
Exact Mass181.99
IUPAC Name5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylic acid
SMILESO=C(O)c1nnc(C(F)(F)F)o1
InChIInChI=1S/C4HF3N2O3/c5-4(6,7)3-9-8-1(12-3)2(10)11/h(H,10,11)
InChIKeyXPLONTOEZSMACT-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 5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylic acid (CID 53418321) is 5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylic acid is O=C(O)c1nnc(C(F)(F)F)o1.
What is the InChIKey of 5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is XPLONTOEZSMACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF3N2O3/c5-4(6,7)3-9-8-1(12-3)2(10)11/h(H,10,11).
What are the key properties of 5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylic acid?
5-(trifluoromethyl)-1,3,4-oxadiazole-2-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 5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 53418321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).