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

C15H7F3N2O3 — CID 162643274

IUPAC3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(-c3cc(F)c(F)cc3F)o2)c1
InChIInChI=1S/C15H7F3N2O3/c16-10-6-12(18)11(17)5-9(10)14-20-19-13(23-14)7-2-1-3-8(4-7)15(21)22/h1-6H,(H,21,22)
InChIKeyWCYASILKGCUEGZ-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.52
Rot. Bonds3

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

3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 162643274) has the molecular formula C15H7F3N2O3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID162643274
Molecular FormulaC15H7F3N2O3
Molecular Weight320.23 g/mol
Exact Mass320.04
IUPAC Name3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(-c3cc(F)c(F)cc3F)o2)c1
InChIInChI=1S/C15H7F3N2O3/c16-10-6-12(18)11(17)5-9(10)14-20-19-13(23-14)7-2-1-3-8(4-7)15(21)22/h1-6H,(H,21,22)
InChIKeyWCYASILKGCUEGZ-UHFFFAOYSA-N
XLogP3.52
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 162643274) is 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nnc(-c3cc(F)c(F)cc3F)o2)c1.
What is the InChIKey of 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is WCYASILKGCUEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3N2O3/c16-10-6-12(18)11(17)5-9(10)14-20-19-13(23-14)7-2-1-3-8(4-7)15(21)22/h1-6H,(H,21,22).
What are the key properties of 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 320.23 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 162643274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).