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

C26H22F4N2 — CID 67164771

IUPAC2-[2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)(C)c1ccc(C=Cc2nc3cc(-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)
InChIKeyCZOWDOFBHPESCN-UHFFFAOYSA-N
MW438.47 g/mol
LogP7.86
Rot. Bonds3

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

2-[2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 67164771) has the molecular formula C26H22F4N2 and a molecular weight of 438.47 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID67164771
Molecular FormulaC26H22F4N2
Molecular Weight438.47 g/mol
Exact Mass438.17
IUPAC Name2-[2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)(C)c1ccc(C=Cc2nc3cc(-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)
InChIKeyCZOWDOFBHPESCN-UHFFFAOYSA-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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Related Compounds

2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 59007889
2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol
CID 59008087
2-[2-(4-tert-butylphenyl)ethenyl]-6-phenyl-1H-benzimidazole
CID 141198504
2-[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 67165165
1-[2-[2-[2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 67164172
N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 53341464
6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole
CID 59007890
N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide
CID 59008100
2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 24759485
N-[2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;N-[2-[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;N-[2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 161118441
N-methyl-2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 58381139
2-[2-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 59008046

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole (CID 67164771) is 2-[2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole is CC(C)(C)c1ccc(C=Cc2nc3cc(-c4ccccc4F)c(C(F)(F)F)cc3[nH]2)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is CZOWDOFBHPESCN-UHFFFAOYSA-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).
What are the key properties of 2-[2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
2-[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-[2-(4-tert-butylphenyl)ethenyl]-5-(2-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 67164771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).