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

C16H11BrF3NO2 — CID 72710996

IUPAC3-(4-bromophenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium
SMILES[O-][N+]1=C(c2ccc(Br)cc2)CC(c2ccccc2)(C(F)(F)F)O1
InChIInChI=1S/C16H11BrF3NO2/c17-13-8-6-11(7-9-13)14-10-15(16(18,19)20,23-21(14)22)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyGHLVBTWJJMWZNC-UHFFFAOYSA-N
MW386.17 g/mol
LogP4.54
Rot. Bonds2

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

3-(4-bromophenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium (PubChem CID 72710996) has the molecular formula C16H11BrF3NO2 and a molecular weight of 386.17 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium
PubChem CID72710996
Molecular FormulaC16H11BrF3NO2
Molecular Weight386.17 g/mol
Exact Mass384.99
IUPAC Name3-(4-bromophenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium
SMILES[O-][N+]1=C(c2ccc(Br)cc2)CC(c2ccccc2)(C(F)(F)F)O1
InChIInChI=1S/C16H11BrF3NO2/c17-13-8-6-11(7-9-13)14-10-15(16(18,19)20,23-21(14)22)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyGHLVBTWJJMWZNC-UHFFFAOYSA-N
XLogP4.54
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.17
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromophenyl)methoxy]-1-(3,4-difluorophenyl)ethanimine
CID 2799914
(Z)-N-[(4-bromophenyl)methoxy]-1-(3,4-difluorophenyl)ethanimine
CID 5712859
3,5-diphenyl-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole
CID 164685193
3-(4-Bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole
CID 15121531
(E)-N-[(4-bromophenyl)methoxy]-1-(3,4-difluorophenyl)ethanimine
CID 9583132
(5R)-5-(4-bromophenyl)-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 46928532
(4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 134944719
(5S)-3,5-diphenyl-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole
CID 166442988
(5S)-3-phenyl-5-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazole
CID 166442991
3,5-Bis(4-bromophenyl)-4,5-dihydroisoxazole
CID 42962319
5-(4-Bromophenyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 11358545
5-(fluoromethyl)-3,5-diphenyl-4H-1,2-oxazole
CID 132569731

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium?
The IUPAC name of 3-(4-bromophenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium (CID 72710996) is 3-(4-bromophenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium.
What is the SMILES notation for 3-(4-bromophenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium?
The canonical SMILES for 3-(4-bromophenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium is [O-][N+]1=C(c2ccc(Br)cc2)CC(c2ccccc2)(C(F)(F)F)O1.
What is the InChIKey of 3-(4-bromophenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium?
The InChIKey is GHLVBTWJJMWZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3NO2/c17-13-8-6-11(7-9-13)14-10-15(16(18,19)20,23-21(14)22)12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of 3-(4-bromophenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium?
3-(4-bromophenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium has a molecular weight of 386.17 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-oxido-5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium is sourced from PubChem (CID 72710996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).