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

C16H10BrF3N2O2 — CID 2742628

IUPAC5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Br)c(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)c1
InChIInChI=1S/C16H10BrF3N2O2/c1-23-11-6-7-13(17)12(8-11)15-21-14(22-24-15)9-2-4-10(5-3-9)16(18,19)20/h2-8H,1H3
InChIKeyURWIEECWOUOLGP-UHFFFAOYSA-N
MW399.17 g/mol
LogP5.19
Rot. Bonds3

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

5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 2742628) has the molecular formula C16H10BrF3N2O2 and a molecular weight of 399.17 g/mol. Its IUPAC name is 5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID2742628
Molecular FormulaC16H10BrF3N2O2
Molecular Weight399.17 g/mol
Exact Mass397.99
IUPAC Name5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Br)c(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)c1
InChIInChI=1S/C16H10BrF3N2O2/c1-23-11-6-7-13(17)12(8-11)15-21-14(22-24-15)9-2-4-10(5-3-9)16(18,19)20/h2-8H,1H3
InChIKeyURWIEECWOUOLGP-UHFFFAOYSA-N
XLogP5.19
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.17
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole 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 5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 2742628) is 5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is COc1ccc(Br)c(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)c1.
What is the InChIKey of 5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is URWIEECWOUOLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2O2/c1-23-11-6-7-13(17)12(8-11)15-21-14(22-24-15)9-2-4-10(5-3-9)16(18,19)20/h2-8H,1H3.
What are the key properties of 5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 399.17 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2742628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).