6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole

C23H20F6N2O — CID 75283324

IUPAC6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole
SMILESCC1(C=Cc2nc3ccc(-c4c(C(F)(F)F)cccc4C(F)(F)F)cc3[nH]2)CCOCC1
InChIInChI=1S/C23H20F6N2O/c1-21(9-11-32-12-10-21)8-7-19-30-17-6-5-14(13-18(17)31-19)20-15(22(24,25)26)3-2-4-16(20)23(27,28)29/h2-8,13H,9-12H2,1H3,(H,30,31)
InChIKeyOKQAJCAUOMQZOJ-UHFFFAOYSA-N
MW454.41 g/mol
LogP7.10
Rot. Bonds3

About 6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole

6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole (PubChem CID 75283324) has the molecular formula C23H20F6N2O and a molecular weight of 454.41 g/mol. Its IUPAC name is 6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole
PubChem CID75283324
Molecular FormulaC23H20F6N2O
Molecular Weight454.41 g/mol
Exact Mass454.15
IUPAC Name6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole
SMILESCC1(C=Cc2nc3ccc(-c4c(C(F)(F)F)cccc4C(F)(F)F)cc3[nH]2)CCOCC1
InChIInChI=1S/C23H20F6N2O/c1-21(9-11-32-12-10-21)8-7-19-30-17-6-5-14(13-18(17)31-19)20-15(22(24,25)26)3-2-4-16(20)23(27,28)29/h2-8,13H,9-12H2,1H3,(H,30,31)
InChIKeyOKQAJCAUOMQZOJ-UHFFFAOYSA-N
XLogP7.10
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-bromo-1-bicyclo[2.2.2]octanyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 67527909
2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride
CID 68772814
2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride
CID 68770899
2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride
CID 162116145
2-(2-cyclohexylethenyl)-6-(2,6-difluorophenyl)-1H-benzimidazole
CID 67528927
6-(2,6-dimethylphenyl)-2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-1H-benzimidazole
CID 68774870
6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 67528509
2-[2-[2-fluoro-3-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazole
CID 141198507
6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole
CID 59007890
6-(2-chloro-6-fluorophenyl)-2-(2-cyclohexylethenyl)-1H-benzimidazole
CID 67528444
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 6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole?
The IUPAC name of 6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole (CID 75283324) is 6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole.
What is the SMILES notation for 6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole?
The canonical SMILES for 6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole is CC1(C=Cc2nc3ccc(-c4c(C(F)(F)F)cccc4C(F)(F)F)cc3[nH]2)CCOCC1.
What is the InChIKey of 6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole?
The InChIKey is OKQAJCAUOMQZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O/c1-21(9-11-32-12-10-21)8-7-19-30-17-6-5-14(13-18(17)31-19)20-15(22(24,25)26)3-2-4-16(20)23(27,28)29/h2-8,13H,9-12H2,1H3,(H,30,31).
What are the key properties of 6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole?
6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole has a molecular weight of 454.41 g/mol, XLogP of 7.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole is sourced from PubChem (CID 75283324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).