3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C22H12BrF3N4O — CID 118624443

IUPAC3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccc(-c4nc5ccc(Br)cc5[nH]4)cc3)no2)cc1
InChIInChI=1S/C22H12BrF3N4O/c23-16-9-10-17-18(11-16)28-19(27-17)12-1-3-13(4-2-12)20-29-21(31-30-20)14-5-7-15(8-6-14)22(24,25)26/h1-11H,(H,27,28)
InChIKeyYHOODVMEBDGFHF-UHFFFAOYSA-N
MW485.26 g/mol
LogP6.73
Rot. Bonds3

About 3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 118624443) has the molecular formula C22H12BrF3N4O and a molecular weight of 485.26 g/mol. Its IUPAC name is 3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID118624443
Molecular FormulaC22H12BrF3N4O
Molecular Weight485.26 g/mol
Exact Mass484.01
IUPAC Name3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccc(-c4nc5ccc(Br)cc5[nH]4)cc3)no2)cc1
InChIInChI=1S/C22H12BrF3N4O/c23-16-9-10-17-18(11-16)28-19(27-17)12-1-3-13(4-2-12)20-29-21(31-30-20)14-5-7-15(8-6-14)22(24,25)26/h1-11H,(H,27,28)
InChIKeyYHOODVMEBDGFHF-UHFFFAOYSA-N
XLogP6.73
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.26
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 118624363
5-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1362600
3-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 118624494
3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole;tris(3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole);3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-phenyl-1,2,4-oxadiazole
CID 157457529
2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 22097796
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165
6-bromo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole
CID 114909112
6-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 64723741
N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 122690134
5-(3,5-dimethoxyphenyl)-3-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-1,2,4-oxadiazole
CID 118624693
molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
CID 161338412
4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzonitrile
CID 112730245

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 118624443) is 3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(-c2nc(-c3ccc(-c4nc5ccc(Br)cc5[nH]4)cc3)no2)cc1.
What is the InChIKey of 3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is YHOODVMEBDGFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrF3N4O/c23-16-9-10-17-18(11-16)28-19(27-17)12-1-3-13(4-2-12)20-29-21(31-30-20)14-5-7-15(8-6-14)22(24,25)26/h1-11H,(H,27,28).
What are the key properties of 3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 485.26 g/mol, XLogP of 6.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 118624443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).