3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C11H9F3N2O3 — CID 155744100

IUPAC3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESON=Cc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)10(17)5-9(16-19-10)8-3-1-7(2-4-8)6-15-18/h1-4,6,17-18H,5H2
InChIKeyXHTRUUXZPDBICG-UHFFFAOYSA-N
MW274.20 g/mol
LogP1.87
Rot. Bonds2

About 3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155744100) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155744100
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESON=Cc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)10(17)5-9(16-19-10)8-3-1-7(2-4-8)6-15-18/h1-4,6,17-18H,5H2
InChIKeyXHTRUUXZPDBICG-UHFFFAOYSA-N
XLogP1.87
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155744100) is 3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is ON=Cc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is XHTRUUXZPDBICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c12-11(13,14)10(17)5-9(16-19-10)8-3-1-7(2-4-8)6-15-18/h1-4,6,17-18H,5H2.
What are the key properties of 3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 274.20 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxyiminomethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155744100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).