2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide

C17H17BrFN3O — CID 44656565

IUPAC2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
SMILESCCn1c(N)[n+](CC(=O)c2ccc(F)cc2)c2ccccc21.[Br-]
InChIInChI=1S/C17H16FN3O.BrH/c1-2-20-14-5-3-4-6-15(14)21(17(20)19)11-16(22)12-7-9-13(18)10-8-12;/h3-10,19H,2,11H2,1H3;1H
InChIKeySECOIPQYVCVQOJ-UHFFFAOYSA-N
MW378.25 g/mol
LogP-0.44
Rot. Bonds4

About 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide

2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide (PubChem CID 44656565) has the molecular formula C17H17BrFN3O and a molecular weight of 378.25 g/mol. Its IUPAC name is 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide.

Molecular Properties

Compound Name2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
PubChem CID44656565
Molecular FormulaC17H17BrFN3O
Molecular Weight378.25 g/mol
Exact Mass377.05
IUPAC Name2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
SMILESCCn1c(N)[n+](CC(=O)c2ccc(F)cc2)c2ccccc21.[Br-]
InChIInChI=1S/C17H16FN3O.BrH/c1-2-20-14-5-3-4-6-15(14)21(17(20)19)11-16(22)12-7-9-13(18)10-8-12;/h3-10,19H,2,11H2,1H3;1H
InChIKeySECOIPQYVCVQOJ-UHFFFAOYSA-N
XLogP-0.44
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 76901109
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
CID 126959840
2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 51062841
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
CID 40524205
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 5172498
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4281031
1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine
CID 3526735
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3917059
2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 174231210

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide?
The IUPAC name of 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide (CID 44656565) is 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide.
What is the SMILES notation for 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide?
The canonical SMILES for 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide is CCn1c(N)[n+](CC(=O)c2ccc(F)cc2)c2ccccc21.[Br-].
What is the InChIKey of 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide?
The InChIKey is SECOIPQYVCVQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O.BrH/c1-2-20-14-5-3-4-6-15(14)21(17(20)19)11-16(22)12-7-9-13(18)10-8-12;/h3-10,19H,2,11H2,1H3;1H.
What are the key properties of 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide?
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide has a molecular weight of 378.25 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide is sourced from PubChem (CID 44656565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).