2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride

C19H13ClF3N3O — CID 163299570

IUPAC2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride
SMILESFC(F)(F)Oc1cccc(-n2cc[n+](-c3ccc4ccccc4n3)c2)c1.[Cl-]
InChIInChI=1S/C19H13F3N3O.ClH/c20-19(21,22)26-16-6-3-5-15(12-16)24-10-11-25(13-24)18-9-8-14-4-1-2-7-17(14)23-18;/h1-13H;1H/q+1;/p-1
InChIKeyNNHVYFZUHOLKMF-UHFFFAOYSA-M
MW391.78 g/mol
LogP1.20
Rot. Bonds3

About 2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride

2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride (PubChem CID 163299570) has the molecular formula C19H13ClF3N3O and a molecular weight of 391.78 g/mol. Its IUPAC name is 2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride.

Molecular Properties

Compound Name2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride
PubChem CID163299570
Molecular FormulaC19H13ClF3N3O
Molecular Weight391.78 g/mol
Exact Mass391.07
IUPAC Name2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride
SMILESFC(F)(F)Oc1cccc(-n2cc[n+](-c3ccc4ccccc4n3)c2)c1.[Cl-]
InChIInChI=1S/C19H13F3N3O.ClH/c20-19(21,22)26-16-6-3-5-15(12-16)24-10-11-25(13-24)18-9-8-14-4-1-2-7-17(14)23-18;/h1-13H;1H/q+1;/p-1
InChIKeyNNHVYFZUHOLKMF-UHFFFAOYSA-M
XLogP1.20
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride 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 2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride?
The IUPAC name of 2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride (CID 163299570) is 2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride.
What is the SMILES notation for 2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride?
The canonical SMILES for 2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride is FC(F)(F)Oc1cccc(-n2cc[n+](-c3ccc4ccccc4n3)c2)c1.[Cl-].
What is the InChIKey of 2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride?
The InChIKey is NNHVYFZUHOLKMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H13F3N3O.ClH/c20-19(21,22)26-16-6-3-5-15(12-16)24-10-11-25(13-24)18-9-8-14-4-1-2-7-17(14)23-18;/h1-13H;1H/q+1;/p-1.
What are the key properties of 2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride?
2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride has a molecular weight of 391.78 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(trifluoromethoxy)phenyl]imidazol-1-ium-1-yl]quinoline chloride is sourced from PubChem (CID 163299570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).