2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole

C26H22F4N2 — CID 59007889

IUPAC2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)(C)c1ccc(/C=C/c2nc3cc(-c4ccccc4F)c(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C26H22F4N2/c1-25(2,3)17-11-8-16(9-12-17)10-13-24-31-22-14-19(18-6-4-5-7-21(18)27)20(26(28,29)30)15-23(22)32-24/h4-15H,1-3H3,(H,31,32)/b13-10+
InChIKeyCZOWDOFBHPESCN-JLHYYAGUSA-N
MW438.47 g/mol
LogP7.86
Rot. Bonds3

About 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole

2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 59007889) has the molecular formula C26H22F4N2 and a molecular weight of 438.47 g/mol. Its IUPAC name is 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID59007889
Molecular FormulaC26H22F4N2
Molecular Weight438.47 g/mol
Exact Mass438.17
IUPAC Name2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)(C)c1ccc(/C=C/c2nc3cc(-c4ccccc4F)c(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C26H22F4N2/c1-25(2,3)17-11-8-16(9-12-17)10-13-24-31-22-14-19(18-6-4-5-7-21(18)27)20(26(28,29)30)15-23(22)32-24/h4-15H,1-3H3,(H,31,32)/b13-10+
InChIKeyCZOWDOFBHPESCN-JLHYYAGUSA-N
XLogP7.86
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole (CID 59007889) is 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole is CC(C)(C)c1ccc(/C=C/c2nc3cc(-c4ccccc4F)c(C(F)(F)F)cc3[nH]2)cc1.
What is the InChIKey of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is CZOWDOFBHPESCN-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H22F4N2/c1-25(2,3)17-11-8-16(9-12-17)10-13-24-31-22-14-19(18-6-4-5-7-21(18)27)20(26(28,29)30)15-23(22)32-24/h4-15H,1-3H3,(H,31,32)/b13-10+.
What are the key properties of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 438.47 g/mol, XLogP of 7.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 59007889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).