1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium

C14H12FN2+ — CID 132571997

IUPAC1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium
SMILESC[n+]1cn(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C14H12FN2/c1-16-10-17(12-8-6-11(15)7-9-12)14-5-3-2-4-13(14)16/h2-10H,1H3/q+1
InChIKeyGUWTXCMQTMOCGU-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.59
Rot. Bonds1

About 1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium

1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium (PubChem CID 132571997) has the molecular formula C14H12FN2+ and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium
PubChem CID132571997
Molecular FormulaC14H12FN2+
Molecular Weight227.26 g/mol
Exact Mass227.10
IUPAC Name1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium
SMILESC[n+]1cn(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C14H12FN2/c1-16-10-17(12-8-6-11(15)7-9-12)14-5-3-2-4-13(14)16/h2-10H,1H3/q+1
InChIKeyGUWTXCMQTMOCGU-UHFFFAOYSA-N
XLogP2.59
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.59
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

4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
CID 86626225
1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate
CID 86643574
1-[2,4-difluoro-3-methyl-5-(3-methylbenzimidazol-3-ium-1-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 159399308
CID 11079951
CID 11079951
1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 44605586
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
CID 3815671
1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
CID 3790184
1,3-diphenylbenzimidazol-3-ium tetrafluoroborate
CID 87327223
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
CID 126956999
1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate
CID 139045228
1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate
CID 87937068
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium?
The IUPAC name of 1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium (CID 132571997) is 1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium?
The canonical SMILES for 1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium is C[n+]1cn(-c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium?
The InChIKey is GUWTXCMQTMOCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN2/c1-16-10-17(12-8-6-11(15)7-9-12)14-5-3-2-4-13(14)16/h2-10H,1H3/q+1.
What are the key properties of 1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium?
1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium has a molecular weight of 227.26 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 132571997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).