6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium

C11H7ClF3N2+ — CID 57044234

IUPAC6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium
SMILESC=CCN1[C+]=Nc2cc(C(F)(F)F)c(Cl)cc21
InChIInChI=1S/C11H7ClF3N2/c1-2-3-17-6-16-9-4-7(11(13,14)15)8(12)5-10(9)17/h2,4-5H,1,3H2/q+1
InChIKeyGVBSTLNSOSVXBQ-UHFFFAOYSA-N
MW259.64 g/mol
LogP3.90
Rot. Bonds2

About 6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium

6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium (PubChem CID 57044234) has the molecular formula C11H7ClF3N2+ and a molecular weight of 259.64 g/mol. Its IUPAC name is 6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium.

Molecular Properties

Compound Name6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium
PubChem CID57044234
Molecular FormulaC11H7ClF3N2+
Molecular Weight259.64 g/mol
Exact Mass259.02
IUPAC Name6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium
SMILESC=CCN1[C+]=Nc2cc(C(F)(F)F)c(Cl)cc21
InChIInChI=1S/C11H7ClF3N2/c1-2-3-17-6-16-9-4-7(11(13,14)15)8(12)5-10(9)17/h2,4-5H,1,3H2/q+1
InChIKeyGVBSTLNSOSVXBQ-UHFFFAOYSA-N
XLogP3.90
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium?
The IUPAC name of 6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium (CID 57044234) is 6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium.
What is the SMILES notation for 6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium?
The canonical SMILES for 6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium is C=CCN1[C+]=Nc2cc(C(F)(F)F)c(Cl)cc21.
What is the InChIKey of 6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium?
The InChIKey is GVBSTLNSOSVXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N2/c1-2-3-17-6-16-9-4-7(11(13,14)15)8(12)5-10(9)17/h2,4-5H,1,3H2/q+1.
What are the key properties of 6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium?
6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium has a molecular weight of 259.64 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazol-2-ylium is sourced from PubChem (CID 57044234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).