5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid

C13H10F3NO5 — CID 118536836

IUPAC5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(COC(OC(F)(F)F)c2ccccc2)on1
InChIInChI=1S/C13H10F3NO5/c14-13(15,16)21-12(8-4-2-1-3-5-8)20-7-9-6-10(11(18)19)17-22-9/h1-6,12H,7H2,(H,18,19)
InChIKeyHLUQZKJOASOZTJ-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.12
Rot. Bonds6

About 5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid

5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 118536836) has the molecular formula C13H10F3NO5 and a molecular weight of 317.22 g/mol. Its IUPAC name is 5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID118536836
Molecular FormulaC13H10F3NO5
Molecular Weight317.22 g/mol
Exact Mass317.05
IUPAC Name5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(COC(OC(F)(F)F)c2ccccc2)on1
InChIInChI=1S/C13H10F3NO5/c14-13(15,16)21-12(8-4-2-1-3-5-8)20-7-9-6-10(11(18)19)17-22-9/h1-6,12H,7H2,(H,18,19)
InChIKeyHLUQZKJOASOZTJ-UHFFFAOYSA-N
XLogP3.12
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid (CID 118536836) is 5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(COC(OC(F)(F)F)c2ccccc2)on1.
What is the InChIKey of 5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is HLUQZKJOASOZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO5/c14-13(15,16)21-12(8-4-2-1-3-5-8)20-7-9-6-10(11(18)19)17-22-9/h1-6,12H,7H2,(H,18,19).
What are the key properties of 5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 317.22 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[phenyl(trifluoromethoxy)methoxy]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 118536836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).