2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid

C24H22F4N2O5S — CID 89428526

IUPAC2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid
SMILESCCOC(c1ccc(OC(F)(F)F)cc1)c1nc2ccc(F)cc2[nH]1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H14F4N2O2.C7H8O3S/c1-2-24-15(10-3-6-12(7-4-10)25-17(19,20)21)16-22-13-8-5-11(18)9-14(13)23-16;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,15H,2H2,1H3,(H,22,23);2-5H,1H3,(H,8,9,10)
InChIKeyDKIVBZCNWQUEIU-UHFFFAOYSA-N
MW526.51 g/mol
LogP5.97
Rot. Bonds6

About 2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid

2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid (PubChem CID 89428526) has the molecular formula C24H22F4N2O5S and a molecular weight of 526.51 g/mol. Its IUPAC name is 2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid
PubChem CID89428526
Molecular FormulaC24H22F4N2O5S
Molecular Weight526.51 g/mol
Exact Mass526.12
IUPAC Name2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid
SMILESCCOC(c1ccc(OC(F)(F)F)cc1)c1nc2ccc(F)cc2[nH]1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H14F4N2O2.C7H8O3S/c1-2-24-15(10-3-6-12(7-4-10)25-17(19,20)21)16-22-13-8-5-11(18)9-14(13)23-16;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,15H,2H2,1H3,(H,22,23);2-5H,1H3,(H,8,9,10)
InChIKeyDKIVBZCNWQUEIU-UHFFFAOYSA-N
XLogP5.97
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid (CID 89428526) is 2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid is CCOC(c1ccc(OC(F)(F)F)cc1)c1nc2ccc(F)cc2[nH]1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid?
The InChIKey is DKIVBZCNWQUEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O2.C7H8O3S/c1-2-24-15(10-3-6-12(7-4-10)25-17(19,20)21)16-22-13-8-5-11(18)9-14(13)23-16;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,15H,2H2,1H3,(H,22,23);2-5H,1H3,(H,8,9,10).
What are the key properties of 2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid?
2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid has a molecular weight of 526.51 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 89428526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).