4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium

C19H15F3N+ — CID 20646261

IUPAC4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium
SMILESFC(F)(F)c1cccc(C[n+]2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C19H15F3N/c20-19(21,22)18-8-4-5-15(13-18)14-23-11-9-17(10-12-23)16-6-2-1-3-7-16/h1-13H,14H2/q+1
InChIKeyVKTPWNVKUFFVEE-UHFFFAOYSA-N
MW314.33 g/mol
LogP4.71
Rot. Bonds3

About 4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium

4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium (PubChem CID 20646261) has the molecular formula C19H15F3N+ and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium.

Molecular Properties

Compound Name4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium
PubChem CID20646261
Molecular FormulaC19H15F3N+
Molecular Weight314.33 g/mol
Exact Mass314.12
IUPAC Name4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium
SMILESFC(F)(F)c1cccc(C[n+]2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C19H15F3N/c20-19(21,22)18-8-4-5-15(13-18)14-23-11-9-17(10-12-23)16-6-2-1-3-7-16/h1-13H,14H2/q+1
InChIKeyVKTPWNVKUFFVEE-UHFFFAOYSA-N
XLogP4.71
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Pheniramine
CID 4761
4-Phenylpyridine
CID 13651
3-Pentylpyridine
CID 238307
2-(3-Phenylpropyl)Pyridine
CID 459494
3-Phenylpyridine
CID 13886
4-(3-Phenylpropyl)pyridine
CID 74937
4-Benzylpyridine
CID 16458
2-Phenylpyridine
CID 13887
1,3-Bis(4-pyridyl)propane
CID 87019
4-Styrylpyridine
CID 641098
2-(Phenylmethyl)pyridine
CID 7581
1-Methyl-4-phenylpyridinium
CID 39484

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium?
The IUPAC name of 4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium (CID 20646261) is 4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium.
What is the SMILES notation for 4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium?
The canonical SMILES for 4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium is FC(F)(F)c1cccc(C[n+]2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium?
The InChIKey is VKTPWNVKUFFVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N/c20-19(21,22)18-8-4-5-15(13-18)14-23-11-9-17(10-12-23)16-6-2-1-3-7-16/h1-13H,14H2/q+1.
What are the key properties of 4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium?
4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium has a molecular weight of 314.33 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium is sourced from PubChem (CID 20646261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).