5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium

C20H20F3N2+ — CID 2386120

IUPAC5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium
SMILESFC(F)(F)c1ccc2c(c1)n(Cc1ccccc1)c1[n+]2CCCCC1
InChIInChI=1S/C20H20F3N2/c21-20(22,23)16-10-11-17-18(13-16)25(14-15-7-3-1-4-8-15)19-9-5-2-6-12-24(17)19/h1,3-4,7-8,10-11,13H,2,5-6,9,12,14H2/q+1
InChIKeyBNYDCBFYXHWIOH-UHFFFAOYSA-N
MW345.39 g/mol
LogP4.72
Rot. Bonds2

About 5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium

5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium (PubChem CID 2386120) has the molecular formula C20H20F3N2+ and a molecular weight of 345.39 g/mol. Its IUPAC name is 5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium.

Molecular Properties

Compound Name5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium
PubChem CID2386120
Molecular FormulaC20H20F3N2+
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Name5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium
SMILESFC(F)(F)c1ccc2c(c1)n(Cc1ccccc1)c1[n+]2CCCCC1
InChIInChI=1S/C20H20F3N2/c21-20(22,23)16-10-11-17-18(13-16)25(14-15-7-3-1-4-8-15)19-9-5-2-6-12-24(17)19/h1,3-4,7-8,10-11,13H,2,5-6,9,12,14H2/q+1
InChIKeyBNYDCBFYXHWIOH-UHFFFAOYSA-N
XLogP4.72
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium with MolForge

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Related Compounds

N-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride
CID 12006281
1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone
CID 2330831
1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium
CID 148796992
3-benzyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 2545714
1-benzyl-2-methyl-5-(trifluoromethyl)benzimidazole
CID 757530
1,2-dibenzyl-5-(trifluoromethyl)benzimidazole
CID 46310965
1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium
CID 5139962
methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207175
1-benzyl-2-(4-methylphenyl)-5-(trifluoromethyl)benzimidazole
CID 46310977
1-[(4-phenylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-amine
CID 19390948
3-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46689137
1-[2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylethyl]pyrrolidin-2-one
CID 112821836

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium?
The IUPAC name of 5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium (CID 2386120) is 5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium.
What is the SMILES notation for 5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium?
The canonical SMILES for 5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium is FC(F)(F)c1ccc2c(c1)n(Cc1ccccc1)c1[n+]2CCCCC1.
What is the InChIKey of 5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium?
The InChIKey is BNYDCBFYXHWIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N2/c21-20(22,23)16-10-11-17-18(13-16)25(14-15-7-3-1-4-8-15)19-9-5-2-6-12-24(17)19/h1,3-4,7-8,10-11,13H,2,5-6,9,12,14H2/q+1.
What are the key properties of 5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium?
5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium has a molecular weight of 345.39 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium is sourced from PubChem (CID 2386120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).