1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium

C15H22F3N2+ — CID 169244580

IUPAC1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium
SMILESCC(C)N1C[N+](C)(C(C)C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H22F3N2/c1-10(2)19-9-20(5,11(3)4)14-8-12(15(16,17)18)6-7-13(14)19/h6-8,10-11H,9H2,1-5H3/q+1
InChIKeyGCBBNJZATDKEOK-UHFFFAOYSA-N
MW287.35 g/mol
LogP4.24
Rot. Bonds2

About 1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium

1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium (PubChem CID 169244580) has the molecular formula C15H22F3N2+ and a molecular weight of 287.35 g/mol. Its IUPAC name is 1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium
PubChem CID169244580
Molecular FormulaC15H22F3N2+
Molecular Weight287.35 g/mol
Exact Mass287.17
IUPAC Name1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium
SMILESCC(C)N1C[N+](C)(C(C)C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H22F3N2/c1-10(2)19-9-20(5,11(3)4)14-8-12(15(16,17)18)6-7-13(14)19/h6-8,10-11H,9H2,1-5H3/q+1
InChIKeyGCBBNJZATDKEOK-UHFFFAOYSA-N
XLogP4.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium?
The IUPAC name of 1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium (CID 169244580) is 1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium?
The canonical SMILES for 1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium is CC(C)N1C[N+](C)(C(C)C)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium?
The InChIKey is GCBBNJZATDKEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N2/c1-10(2)19-9-20(5,11(3)4)14-8-12(15(16,17)18)6-7-13(14)19/h6-8,10-11H,9H2,1-5H3/q+1.
What are the key properties of 1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium?
1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium has a molecular weight of 287.35 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,3-di(propan-2-yl)-6-(trifluoromethyl)-2H-benzimidazol-1-ium is sourced from PubChem (CID 169244580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).