4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

C10H5F3N2O3 — CID 10491405

IUPAC4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C10H5F3N2O3/c11-10(12,13)9-14-7(15-18-9)5-1-3-6(4-2-5)8(16)17/h1-4H,(H,16,17)
InChIKeyWJQLFPSEXHEXRM-UHFFFAOYSA-N
MW258.15 g/mol
LogP2.45
Rot. Bonds2

About 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 10491405) has the molecular formula C10H5F3N2O3 and a molecular weight of 258.15 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID10491405
Molecular FormulaC10H5F3N2O3
Molecular Weight258.15 g/mol
Exact Mass258.03
IUPAC Name4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C10H5F3N2O3/c11-10(12,13)9-14-7(15-18-9)5-1-3-6(4-2-5)8(16)17/h1-4H,(H,16,17)
InChIKeyWJQLFPSEXHEXRM-UHFFFAOYSA-N
XLogP2.45
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 10491405) is 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is WJQLFPSEXHEXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O3/c11-10(12,13)9-14-7(15-18-9)5-1-3-6(4-2-5)8(16)17/h1-4H,(H,16,17).
What are the key properties of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 258.15 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 10491405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).