1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium

C22H18F3N2+ — CID 5139962

IUPAC1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium
SMILESFC(F)(F)c1ccc(Cn2c[n+](Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C22H18F3N2/c23-22(24,25)19-12-10-18(11-13-19)15-27-16-26(14-17-6-2-1-3-7-17)20-8-4-5-9-21(20)27/h1-13,16H,14-15H2/q+1
InChIKeyXUVFCAOXQWAZBM-UHFFFAOYSA-N
MW367.39 g/mol
LogP5.04
Rot. Bonds4

About 1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium

1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium (PubChem CID 5139962) has the molecular formula C22H18F3N2+ and a molecular weight of 367.39 g/mol. Its IUPAC name is 1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium
PubChem CID5139962
Molecular FormulaC22H18F3N2+
Molecular Weight367.39 g/mol
Exact Mass367.14
IUPAC Name1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium
SMILESFC(F)(F)c1ccc(Cn2c[n+](Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C22H18F3N2/c23-22(24,25)19-12-10-18(11-13-19)15-27-16-26(14-17-6-2-1-3-7-17)20-8-4-5-9-21(20)27/h1-13,16H,14-15H2/q+1
InChIKeyXUVFCAOXQWAZBM-UHFFFAOYSA-N
XLogP5.04
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-1-ium chloride
CID 146109991
1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
CID 102494246
1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
CID 102220583
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide
CID 139239235
1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium
CID 91885874
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium
CID 118796414
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
1-benzyl-3-[(6-benzyl-2H-chromen-4-yl)methyl]benzimidazol-1-ium chloride
CID 138757229
1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464
1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide
CID 164972447

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium?
The IUPAC name of 1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium (CID 5139962) is 1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium?
The canonical SMILES for 1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium is FC(F)(F)c1ccc(Cn2c[n+](Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium?
The InChIKey is XUVFCAOXQWAZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N2/c23-22(24,25)19-12-10-18(11-13-19)15-27-16-26(14-17-6-2-1-3-7-17)20-8-4-5-9-21(20)27/h1-13,16H,14-15H2/q+1.
What are the key properties of 1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium?
1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium has a molecular weight of 367.39 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium is sourced from PubChem (CID 5139962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).