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

C16H9F3N2O3 — CID 24747246

IUPAC4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(-c3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C16H9F3N2O3/c17-16(18,19)12-4-2-1-3-11(12)14-20-13(21-24-14)9-5-7-10(8-6-9)15(22)23/h1-8H,(H,22,23)
InChIKeyOUSNVUHNJNKFDM-UHFFFAOYSA-N
MW334.25 g/mol
LogP4.12
Rot. Bonds3

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

4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 24747246) has the molecular formula C16H9F3N2O3 and a molecular weight of 334.25 g/mol. Its IUPAC name is 4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID24747246
Molecular FormulaC16H9F3N2O3
Molecular Weight334.25 g/mol
Exact Mass334.06
IUPAC Name4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(-c3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C16H9F3N2O3/c17-16(18,19)12-4-2-1-3-11(12)14-20-13(21-24-14)9-5-7-10(8-6-9)15(22)23/h1-8H,(H,22,23)
InChIKeyOUSNVUHNJNKFDM-UHFFFAOYSA-N
XLogP4.12
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 24747246) is 4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2noc(-c3ccccc3C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is OUSNVUHNJNKFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O3/c17-16(18,19)12-4-2-1-3-11(12)14-20-13(21-24-14)9-5-7-10(8-6-9)15(22)23/h1-8H,(H,22,23).
What are the key properties of 4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 334.25 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 24747246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).