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

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Related Compounds

5-(2-bromo-5-methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2742649
5-(2-bromophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 752271
1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene
CID 102110780
5-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1362600
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165
2-bromo-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 104937985
5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 143910337
5-(2-bromo-5-methoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941934
2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 55065618
3-(4-methoxyphenyl)-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 912387
3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 10105857
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61324822

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).