3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid

C15H10F3NO6 — CID 87459516

IUPAC3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2OOC(c3cccc(OC(F)(F)F)c3)O2)c1
InChIInChI=1S/C15H10F3NO6/c16-15(17,18)22-12-6-2-4-10(8-12)14-23-19(25-24-14)11-5-1-3-9(7-11)13(20)21/h1-8,14H,(H,20,21)
InChIKeyWLHAJJNAYGRVTC-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.60
Rot. Bonds4

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

3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid (PubChem CID 87459516) has the molecular formula C15H10F3NO6 and a molecular weight of 357.24 g/mol. Its IUPAC name is 3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid
PubChem CID87459516
Molecular FormulaC15H10F3NO6
Molecular Weight357.24 g/mol
Exact Mass357.05
IUPAC Name3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2OOC(c3cccc(OC(F)(F)F)c3)O2)c1
InChIInChI=1S/C15H10F3NO6/c16-15(17,18)22-12-6-2-4-10(8-12)14-23-19(25-24-14)11-5-1-3-9(7-11)13(20)21/h1-8,14H,(H,20,21)
InChIKeyWLHAJJNAYGRVTC-UHFFFAOYSA-N
XLogP3.60
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid (CID 87459516) is 3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid is O=C(O)c1cccc(N2OOC(c3cccc(OC(F)(F)F)c3)O2)c1.
What is the InChIKey of 3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The InChIKey is WLHAJJNAYGRVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO6/c16-15(17,18)22-12-6-2-4-10(8-12)14-23-19(25-24-14)11-5-1-3-9(7-11)13(20)21/h1-8,14H,(H,20,21).
What are the key properties of 3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid has a molecular weight of 357.24 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid is sourced from PubChem (CID 87459516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).