2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole

C24H22BrF3N2 — CID 67527909

IUPAC2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole
SMILESFC(F)(F)c1ccccc1-c1ccc2nc(C=CC34CCC(Br)(CC3)CC4)[nH]c2c1
InChIInChI=1S/C24H22BrF3N2/c25-23-12-9-22(10-13-23,11-14-23)8-7-21-29-19-6-5-16(15-20(19)30-21)17-3-1-2-4-18(17)24(26,27)28/h1-8,15H,9-14H2,(H,29,30)
InChIKeyZYYMBFBSMMYHJW-UHFFFAOYSA-N
MW475.35 g/mol
LogP7.75
Rot. Bonds3

About 2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole

2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole (PubChem CID 67527909) has the molecular formula C24H22BrF3N2 and a molecular weight of 475.35 g/mol. Its IUPAC name is 2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole
PubChem CID67527909
Molecular FormulaC24H22BrF3N2
Molecular Weight475.35 g/mol
Exact Mass474.09
IUPAC Name2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole
SMILESFC(F)(F)c1ccccc1-c1ccc2nc(C=CC34CCC(Br)(CC3)CC4)[nH]c2c1
InChIInChI=1S/C24H22BrF3N2/c25-23-12-9-22(10-13-23,11-14-23)8-7-21-29-19-6-5-16(15-20(19)30-21)17-3-1-2-4-18(17)24(26,27)28/h1-8,15H,9-14H2,(H,29,30)
InChIKeyZYYMBFBSMMYHJW-UHFFFAOYSA-N
XLogP7.75
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.35
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride
CID 68770899
6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole
CID 75283324
6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole
CID 59007890
2-[2-[(E)-2-(2-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[(E)-2-(2-chlorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 159489427
sodium;hydride;2-[1-methyl-3-(1-methylcyclopropyl)pyrazol-5-yl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 173463962
2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 24759485
3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole
CID 135981285
2-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 58381160
2-[2-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 59008046
2-[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 67165165
trimethyl-[2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]oxiran-2-yl]oxysilane
CID 90709964
2-[2-[(E)-2-[3-methyl-5-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 58381211

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole?
The IUPAC name of 2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole (CID 67527909) is 2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole is FC(F)(F)c1ccccc1-c1ccc2nc(C=CC34CCC(Br)(CC3)CC4)[nH]c2c1.
What is the InChIKey of 2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole?
The InChIKey is ZYYMBFBSMMYHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N2/c25-23-12-9-22(10-13-23,11-14-23)8-7-21-29-19-6-5-16(15-20(19)30-21)17-3-1-2-4-18(17)24(26,27)28/h1-8,15H,9-14H2,(H,29,30).
What are the key properties of 2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole?
2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole has a molecular weight of 475.35 g/mol, XLogP of 7.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 67527909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).