3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium

C15H11ClF3N2+ — CID 4745515

IUPAC3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium
SMILESFC(F)(F)c1[nH]c2ccccc2[n+]1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClF3N2/c16-11-7-5-10(6-8-11)9-21-13-4-2-1-3-12(13)20-14(21)15(17,18)19/h1-8H,9H2/p+1
InChIKeyGUHGYMWKRLXXFQ-UHFFFAOYSA-O
MW311.71 g/mol
LogP4.18
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium

3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium (PubChem CID 4745515) has the molecular formula C15H11ClF3N2+ and a molecular weight of 311.71 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium
PubChem CID4745515
Molecular FormulaC15H11ClF3N2+
Molecular Weight311.71 g/mol
Exact Mass311.06
IUPAC Name3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium
SMILESFC(F)(F)c1[nH]c2ccccc2[n+]1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClF3N2/c16-11-7-5-10(6-8-11)9-21-13-4-2-1-3-12(13)20-14(21)15(17,18)19/h1-8H,9H2/p+1
InChIKeyGUHGYMWKRLXXFQ-UHFFFAOYSA-O
XLogP4.18
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.71
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium (CID 4745515) is 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium is FC(F)(F)c1[nH]c2ccccc2[n+]1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium?
The InChIKey is GUHGYMWKRLXXFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H10ClF3N2/c16-11-7-5-10(6-8-11)9-21-13-4-2-1-3-12(13)20-14(21)15(17,18)19/h1-8H,9H2/p+1.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium?
3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium has a molecular weight of 311.71 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium is sourced from PubChem (CID 4745515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).