2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole

C14H11F3N3+ — CID 57123455

IUPAC2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESCc1ccc[n+](-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C14H11F3N3/c1-9-3-2-6-20(8-9)13-18-11-5-4-10(14(15,16)17)7-12(11)19-13/h2-8H,1H3,(H,18,19)/q+1
InChIKeyLNSMDKFNGYKTPS-UHFFFAOYSA-N
MW278.26 g/mol
LogP3.17
Rot. Bonds1

About 2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole

2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 57123455) has the molecular formula C14H11F3N3+ and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID57123455
Molecular FormulaC14H11F3N3+
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESCc1ccc[n+](-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C14H11F3N3/c1-9-3-2-6-20(8-9)13-18-11-5-4-10(14(15,16)17)7-12(11)19-13/h2-8H,1H3,(H,18,19)/q+1
InChIKeyLNSMDKFNGYKTPS-UHFFFAOYSA-N
XLogP3.17
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole (CID 57123455) is 2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole is Cc1ccc[n+](-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of 2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is LNSMDKFNGYKTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N3/c1-9-3-2-6-20(8-9)13-18-11-5-4-10(14(15,16)17)7-12(11)19-13/h2-8H,1H3,(H,18,19)/q+1.
What are the key properties of 2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole?
2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 278.26 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 57123455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).