4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole

C23H14Cl2F6N2O3S — CID 146860131

IUPAC4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole
SMILESO=S(=O)(CC(F)(F)F)c1ccc(Cc2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C23H14Cl2F6N2O3S/c24-15-10-16-21(20(25)19(15)14-3-1-2-4-17(14)36-23(29,30)31)33-18(32-16)9-12-5-7-13(8-6-12)37(34,35)11-22(26,27)28/h1-8,10H,9,11H2,(H,32,33)
InChIKeySKKABYOISPXWAY-UHFFFAOYSA-N
MW583.34 g/mol
LogP7.36
Rot. Bonds6

About 4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole

4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole (PubChem CID 146860131) has the molecular formula C23H14Cl2F6N2O3S and a molecular weight of 583.34 g/mol. Its IUPAC name is 4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole
PubChem CID146860131
Molecular FormulaC23H14Cl2F6N2O3S
Molecular Weight583.34 g/mol
Exact Mass582.00
IUPAC Name4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole
SMILESO=S(=O)(CC(F)(F)F)c1ccc(Cc2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C23H14Cl2F6N2O3S/c24-15-10-16-21(20(25)19(15)14-3-1-2-4-17(14)36-23(29,30)31)33-18(32-16)9-12-5-7-13(8-6-12)37(34,35)11-22(26,27)28/h1-8,10H,9,11H2,(H,32,33)
InChIKeySKKABYOISPXWAY-UHFFFAOYSA-N
XLogP7.36
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.34
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole?
The IUPAC name of 4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole (CID 146860131) is 4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole.
What is the SMILES notation for 4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole?
The canonical SMILES for 4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole is O=S(=O)(CC(F)(F)F)c1ccc(Cc2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1.
What is the InChIKey of 4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole?
The InChIKey is SKKABYOISPXWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F6N2O3S/c24-15-10-16-21(20(25)19(15)14-3-1-2-4-17(14)36-23(29,30)31)33-18(32-16)9-12-5-7-13(8-6-12)37(34,35)11-22(26,27)28/h1-8,10H,9,11H2,(H,32,33).
What are the key properties of 4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole?
4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole has a molecular weight of 583.34 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole is sourced from PubChem (CID 146860131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).