6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole

C23H14F6N2O2S — CID 59007890

IUPAC6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole
SMILESO=S(=O)(c1ccc(/C=C/c2nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]2)cc1)C(F)(F)F
InChIInChI=1S/C23H14F6N2O2S/c24-22(25,26)18-4-2-1-3-17(18)15-8-11-19-20(13-15)31-21(30-19)12-7-14-5-9-16(10-6-14)34(32,33)23(27,28)29/h1-13H,(H,30,31)/b12-7+
InChIKeyKHRWYPMPTPAZCZ-KPKJPENVSA-N
MW496.43 g/mol
LogP6.71
Rot. Bonds4

About 6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole

6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole (PubChem CID 59007890) has the molecular formula C23H14F6N2O2S and a molecular weight of 496.43 g/mol. Its IUPAC name is 6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole
PubChem CID59007890
Molecular FormulaC23H14F6N2O2S
Molecular Weight496.43 g/mol
Exact Mass496.07
IUPAC Name6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole
SMILESO=S(=O)(c1ccc(/C=C/c2nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]2)cc1)C(F)(F)F
InChIInChI=1S/C23H14F6N2O2S/c24-22(25,26)18-4-2-1-3-17(18)15-8-11-19-20(13-15)31-21(30-19)12-7-14-5-9-16(10-6-14)34(32,33)23(27,28)29/h1-13H,(H,30,31)/b12-7+
InChIKeyKHRWYPMPTPAZCZ-KPKJPENVSA-N
XLogP6.71
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole?
The IUPAC name of 6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole (CID 59007890) is 6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole.
What is the SMILES notation for 6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole?
The canonical SMILES for 6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole is O=S(=O)(c1ccc(/C=C/c2nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]2)cc1)C(F)(F)F.
What is the InChIKey of 6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole?
The InChIKey is KHRWYPMPTPAZCZ-KPKJPENVSA-N. The full InChI is InChI=1S/C23H14F6N2O2S/c24-22(25,26)18-4-2-1-3-17(18)15-8-11-19-20(13-15)31-21(30-19)12-7-14-5-9-16(10-6-14)34(32,33)23(27,28)29/h1-13H,(H,30,31)/b12-7+.
What are the key properties of 6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole?
6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole has a molecular weight of 496.43 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(trifluoromethyl)phenyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-benzimidazole is sourced from PubChem (CID 59007890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).