1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide

C14H18BrF3N2 — CID 153338163

IUPAC1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide
SMILESCCCC[n+]1c(C(F)(F)F)n(CC)c2ccccc21.[Br-]
InChIInChI=1S/C14H18F3N2.BrH/c1-3-5-10-19-12-9-7-6-8-11(12)18(4-2)13(19)14(15,16)17;/h6-9H,3-5,10H2,1-2H3;1H/q+1;/p-1
InChIKeyAAEDZWFIWUILHJ-UHFFFAOYSA-M
MW351.21 g/mol
LogP0.77
Rot. Bonds4

About 1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide

1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide (PubChem CID 153338163) has the molecular formula C14H18BrF3N2 and a molecular weight of 351.21 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide
PubChem CID153338163
Molecular FormulaC14H18BrF3N2
Molecular Weight351.21 g/mol
Exact Mass350.06
IUPAC Name1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide
SMILESCCCC[n+]1c(C(F)(F)F)n(CC)c2ccccc21.[Br-]
InChIInChI=1S/C14H18F3N2.BrH/c1-3-5-10-19-12-9-7-6-8-11(12)18(4-2)13(19)14(15,16)17;/h6-9H,3-5,10H2,1-2H3;1H/q+1;/p-1
InChIKeyAAEDZWFIWUILHJ-UHFFFAOYSA-M
XLogP0.77
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol
CID 87324485
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium
CID 153338189
1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate
CID 13449953
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate
CID 153338188
1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
CID 153467496
(1,3-diethylbenzimidazol-3-ium-2-yl)methanol
CID 3280571
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
CID 2243537
(1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide
CID 87324431
2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol
CID 153467521
1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide
CID 139222238
1-butyl-2-(trifluoromethyl)benzimidazole
CID 3746789
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide?
The IUPAC name of 1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide (CID 153338163) is 1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide.
What is the SMILES notation for 1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide?
The canonical SMILES for 1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide is CCCC[n+]1c(C(F)(F)F)n(CC)c2ccccc21.[Br-].
What is the InChIKey of 1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide?
The InChIKey is AAEDZWFIWUILHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18F3N2.BrH/c1-3-5-10-19-12-9-7-6-8-11(12)18(4-2)13(19)14(15,16)17;/h6-9H,3-5,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide?
1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide has a molecular weight of 351.21 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide is sourced from PubChem (CID 153338163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).