5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C15H8BrF3N2O — CID 5191480

IUPAC5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(-c3cccc(Br)c3)n2)c1
InChIInChI=1S/C15H8BrF3N2O/c16-12-6-2-4-10(8-12)14-20-13(21-22-14)9-3-1-5-11(7-9)15(17,18)19/h1-8H
InChIKeyMBOFULPLKZVZKO-UHFFFAOYSA-N
MW369.14 g/mol
LogP5.18
Rot. Bonds2

About 5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 5191480) has the molecular formula C15H8BrF3N2O and a molecular weight of 369.14 g/mol. Its IUPAC name is 5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID5191480
Molecular FormulaC15H8BrF3N2O
Molecular Weight369.14 g/mol
Exact Mass367.98
IUPAC Name5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(-c3cccc(Br)c3)n2)c1
InChIInChI=1S/C15H8BrF3N2O/c16-12-6-2-4-10(8-12)14-20-13(21-22-14)9-3-1-5-11(7-9)15(17,18)19/h1-8H
InChIKeyMBOFULPLKZVZKO-UHFFFAOYSA-N
XLogP5.18
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.14
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 5191480) is 5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cccc(-c2noc(-c3cccc(Br)c3)n2)c1.
What is the InChIKey of 5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is MBOFULPLKZVZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF3N2O/c16-12-6-2-4-10(8-12)14-20-13(21-22-14)9-3-1-5-11(7-9)15(17,18)19/h1-8H.
What are the key properties of 5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 369.14 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 5191480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).