1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium

C18H18F3N2+ — CID 148796992

IUPAC1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium
SMILESCCn1c(C)[n+](Cc2ccccc2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H18F3N2/c1-3-22-13(2)23(12-14-7-5-4-6-8-14)16-10-9-15(11-17(16)22)18(19,20)21/h4-11H,3,12H2,1-2H3/q+1
InChIKeyONGZHOBFMCTSHQ-UHFFFAOYSA-N
MW319.35 g/mol
LogP4.32
Rot. Bonds3

About 1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium

1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium (PubChem CID 148796992) has the molecular formula C18H18F3N2+ and a molecular weight of 319.35 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium
PubChem CID148796992
Molecular FormulaC18H18F3N2+
Molecular Weight319.35 g/mol
Exact Mass319.14
IUPAC Name1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium
SMILESCCn1c(C)[n+](Cc2ccccc2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H18F3N2/c1-3-22-13(2)23(12-14-7-5-4-6-8-14)16-10-9-15(11-17(16)22)18(19,20)21/h4-11H,3,12H2,1-2H3/q+1
InChIKeyONGZHOBFMCTSHQ-UHFFFAOYSA-N
XLogP4.32
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium?
The IUPAC name of 1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium (CID 148796992) is 1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium?
The canonical SMILES for 1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium is CCn1c(C)[n+](Cc2ccccc2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium?
The InChIKey is ONGZHOBFMCTSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N2/c1-3-22-13(2)23(12-14-7-5-4-6-8-14)16-10-9-15(11-17(16)22)18(19,20)21/h4-11H,3,12H2,1-2H3/q+1.
What are the key properties of 1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium?
1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium has a molecular weight of 319.35 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium is sourced from PubChem (CID 148796992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).