2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole

C22H16F4N2O3S — CID 69074819

IUPAC2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
SMILESCS(=O)(=O)c1ccccc1-c1ccc2nc(COc3cccc(C(F)(F)F)c3F)[nH]c2c1
InChIInChI=1S/C22H16F4N2O3S/c1-32(29,30)19-8-3-2-5-14(19)13-9-10-16-17(11-13)28-20(27-16)12-31-18-7-4-6-15(21(18)23)22(24,25)26/h2-11H,12H2,1H3,(H,27,28)
InChIKeyZMPNSOMTHBYLBD-UHFFFAOYSA-N
MW464.44 g/mol
LogP5.37
Rot. Bonds5

About 2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole

2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole (PubChem CID 69074819) has the molecular formula C22H16F4N2O3S and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
PubChem CID69074819
Molecular FormulaC22H16F4N2O3S
Molecular Weight464.44 g/mol
Exact Mass464.08
IUPAC Name2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
SMILESCS(=O)(=O)c1ccccc1-c1ccc2nc(COc3cccc(C(F)(F)F)c3F)[nH]c2c1
InChIInChI=1S/C22H16F4N2O3S/c1-32(29,30)19-8-3-2-5-14(19)13-9-10-16-17(11-13)28-20(27-16)12-31-18-7-4-6-15(21(18)23)22(24,25)26/h2-11H,12H2,1H3,(H,27,28)
InChIKeyZMPNSOMTHBYLBD-UHFFFAOYSA-N
XLogP5.37
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole?
The IUPAC name of 2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole (CID 69074819) is 2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole?
The canonical SMILES for 2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole is CS(=O)(=O)c1ccccc1-c1ccc2nc(COc3cccc(C(F)(F)F)c3F)[nH]c2c1.
What is the InChIKey of 2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole?
The InChIKey is ZMPNSOMTHBYLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O3S/c1-32(29,30)19-8-3-2-5-14(19)13-9-10-16-17(11-13)28-20(27-16)12-31-18-7-4-6-15(21(18)23)22(24,25)26/h2-11H,12H2,1H3,(H,27,28).
What are the key properties of 2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole?
2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole has a molecular weight of 464.44 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-3-(trifluoromethyl)phenoxy]methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole is sourced from PubChem (CID 69074819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).