3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium

C17H14F3NO2 — CID 72710994

IUPAC3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium
SMILESCc1ccc(C2=[N+]([O-])OC(c3ccccc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H14F3NO2/c1-12-7-9-13(10-8-12)15-11-16(17(18,19)20,23-21(15)22)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyWOELSDUARWHZGL-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.09
Rot. Bonds2

About 3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium

3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium (PubChem CID 72710994) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium
PubChem CID72710994
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium
SMILESCc1ccc(C2=[N+]([O-])OC(c3ccccc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H14F3NO2/c1-12-7-9-13(10-8-12)15-11-16(17(18,19)20,23-21(15)22)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyWOELSDUARWHZGL-UHFFFAOYSA-N
XLogP4.09
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isoxazole, 4,5-dihydro-3,5-diphenyl-
CID 98238
4,5-Dihydro-5-methyl-3,5-diphenylisoxazole
CID 368754
3,5,5-Triphenyl-4,5-dihydroisoxazole
CID 1205479
5-methyl-5-phenyl-3-(3-phenylpropyl)-4H-1,2-oxazole
CID 11821988
5-Methyl-3-phenethyl-5-phenyl-4,5-dihydroisoxazole (enantiomeric mix)
CID 46888698
3,5-Bis(4-fluorophenyl)-4,5-dihydroisoxazole
CID 11357385
3-Phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
CID 71680803
3-(4-Fluorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole
CID 102359870
3,5-diphenyl-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole
CID 164685193
(5R)-5-(4-bromophenyl)-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 46928532
(4S,5S)-4-nitro-3,5-diphenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 57331151
(5R)-5-(4-fluorophenyl)-5-[(E)-3-iodoprop-1-enyl]-3-phenyl-4H-1,2-oxazole
CID 134953737

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium?
The IUPAC name of 3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium (CID 72710994) is 3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium.
What is the SMILES notation for 3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium?
The canonical SMILES for 3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium is Cc1ccc(C2=[N+]([O-])OC(c3ccccc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium?
The InChIKey is WOELSDUARWHZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-12-7-9-13(10-8-12)15-11-16(17(18,19)20,23-21(15)22)14-5-3-2-4-6-14/h2-10H,11H2,1H3.
What are the key properties of 3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium?
3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium has a molecular weight of 321.30 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium is sourced from PubChem (CID 72710994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).