3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole

C15H8BrClF3NO2 — CID 178047353

IUPAC3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole
SMILESFC(F)(F)C1(c2cccc(Cl)c2)ON=C(c2ccc(Br)cc2)O1
InChIInChI=1S/C15H8BrClF3NO2/c16-11-6-4-9(5-7-11)13-21-23-14(22-13,15(18,19)20)10-2-1-3-12(17)8-10/h1-8H
InChIKeyVSUPMFWLGGUAEE-UHFFFAOYSA-N
MW406.59 g/mol
LogP5.23
Rot. Bonds2

About 3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole

3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole (PubChem CID 178047353) has the molecular formula C15H8BrClF3NO2 and a molecular weight of 406.59 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole
PubChem CID178047353
Molecular FormulaC15H8BrClF3NO2
Molecular Weight406.59 g/mol
Exact Mass404.94
IUPAC Name3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole
SMILESFC(F)(F)C1(c2cccc(Cl)c2)ON=C(c2ccc(Br)cc2)O1
InChIInChI=1S/C15H8BrClF3NO2/c16-11-6-4-9(5-7-11)13-21-23-14(22-13,15(18,19)20)10-2-1-3-12(17)8-10/h1-8H
InChIKeyVSUPMFWLGGUAEE-UHFFFAOYSA-N
XLogP5.23
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole?
The IUPAC name of 3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole (CID 178047353) is 3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole?
The canonical SMILES for 3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole is FC(F)(F)C1(c2cccc(Cl)c2)ON=C(c2ccc(Br)cc2)O1.
What is the InChIKey of 3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole?
The InChIKey is VSUPMFWLGGUAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClF3NO2/c16-11-6-4-9(5-7-11)13-21-23-14(22-13,15(18,19)20)10-2-1-3-12(17)8-10/h1-8H.
What are the key properties of 3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole?
3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole has a molecular weight of 406.59 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(3-chlorophenyl)-5-(trifluoromethyl)-1,4,2-dioxazole is sourced from PubChem (CID 178047353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).