1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium

C21H25F2N2+ — CID 141373105

IUPAC1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium
SMILESCCCCCCCC[n+]1cn(-c2ccc(F)cc2F)c2ccccc21
InChIInChI=1S/C21H25F2N2/c1-2-3-4-5-6-9-14-24-16-25(21-11-8-7-10-20(21)24)19-13-12-17(22)15-18(19)23/h7-8,10-13,15-16H,2-6,9,14H2,1H3/q+1
InChIKeyFJFLWCOPQYLAEF-UHFFFAOYSA-N
MW343.44 g/mol
LogP5.56
Rot. Bonds8

About 1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium

1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium (PubChem CID 141373105) has the molecular formula C21H25F2N2+ and a molecular weight of 343.44 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium
PubChem CID141373105
Molecular FormulaC21H25F2N2+
Molecular Weight343.44 g/mol
Exact Mass343.20
IUPAC Name1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium
SMILESCCCCCCCC[n+]1cn(-c2ccc(F)cc2F)c2ccccc21
InChIInChI=1S/C21H25F2N2/c1-2-3-4-5-6-9-14-24-16-25(21-11-8-7-10-20(21)24)19-13-12-17(22)15-18(19)23/h7-8,10-13,15-16H,2-6,9,14H2,1H3/q+1
InChIKeyFJFLWCOPQYLAEF-UHFFFAOYSA-N
XLogP5.56
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.44
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide
CID 25068115
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium
CID 101472301
1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium
CID 102508480
2,4-difluoro-N-nonylaniline
CID 43129325
6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide
CID 89439356
1-(2,4-difluorophenyl)-4-hexylpiperazine
CID 59254947
1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide
CID 122453509
1-benzhydryl-3-butylbenzimidazol-3-ium bromide
CID 166001673
2,4-difluoro-N-hexyl-N-nonylaniline
CID 22637380
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium?
The IUPAC name of 1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium (CID 141373105) is 1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium is CCCCCCCC[n+]1cn(-c2ccc(F)cc2F)c2ccccc21.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium?
The InChIKey is FJFLWCOPQYLAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N2/c1-2-3-4-5-6-9-14-24-16-25(21-11-8-7-10-20(21)24)19-13-12-17(22)15-18(19)23/h7-8,10-13,15-16H,2-6,9,14H2,1H3/q+1.
What are the key properties of 1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium?
1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium has a molecular weight of 343.44 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium is sourced from PubChem (CID 141373105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).