3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium

C23H17F3NO+ — CID 21342497

IUPAC3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium
SMILESFC(F)(F)c1ccc(C2=[N+](c3ccccc3)COC(c3ccccc3)=C2)cc1
InChIInChI=1S/C23H17F3NO/c24-23(25,26)19-13-11-17(12-14-19)21-15-22(18-7-3-1-4-8-18)28-16-27(21)20-9-5-2-6-10-20/h1-15H,16H2/q+1
InChIKeyOVKROPDQSNIGEY-UHFFFAOYSA-N
MW380.39 g/mol
LogP5.87
Rot. Bonds3

About 3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium

3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium (PubChem CID 21342497) has the molecular formula C23H17F3NO+ and a molecular weight of 380.39 g/mol. Its IUPAC name is 3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium.

Molecular Properties

Compound Name3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium
PubChem CID21342497
Molecular FormulaC23H17F3NO+
Molecular Weight380.39 g/mol
Exact Mass380.13
IUPAC Name3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium
SMILESFC(F)(F)c1ccc(C2=[N+](c3ccccc3)COC(c3ccccc3)=C2)cc1
InChIInChI=1S/C23H17F3NO/c24-23(25,26)19-13-11-17(12-14-19)21-15-22(18-7-3-1-4-8-18)28-16-27(21)20-9-5-2-6-10-20/h1-15H,16H2/q+1
InChIKeyOVKROPDQSNIGEY-UHFFFAOYSA-N
XLogP5.87
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium?
The IUPAC name of 3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium (CID 21342497) is 3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium.
What is the SMILES notation for 3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium?
The canonical SMILES for 3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium is FC(F)(F)c1ccc(C2=[N+](c3ccccc3)COC(c3ccccc3)=C2)cc1.
What is the InChIKey of 3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium?
The InChIKey is OVKROPDQSNIGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3NO/c24-23(25,26)19-13-11-17(12-14-19)21-15-22(18-7-3-1-4-8-18)28-16-27(21)20-9-5-2-6-10-20/h1-15H,16H2/q+1.
What are the key properties of 3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium?
3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium has a molecular weight of 380.39 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diphenyl-4-[4-(trifluoromethyl)phenyl]-2H-1,3-oxazin-3-ium is sourced from PubChem (CID 21342497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).