1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol

C21H20ClFNO+ — CID 91116016

IUPAC1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol
SMILESOC(CCC(c1ccc(F)cc1)[n+]1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClFNO/c22-18-8-4-17(5-9-18)21(25)13-12-20(24-14-2-1-3-15-24)16-6-10-19(23)11-7-16/h1-11,14-15,20-21,25H,12-13H2/q+1
InChIKeyYQVISEKHEWFYFD-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.87
Rot. Bonds6

About 1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol

1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol (PubChem CID 91116016) has the molecular formula C21H20ClFNO+ and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol
PubChem CID91116016
Molecular FormulaC21H20ClFNO+
Molecular Weight356.85 g/mol
Exact Mass356.12
IUPAC Name1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol
SMILESOC(CCC(c1ccc(F)cc1)[n+]1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClFNO/c22-18-8-4-17(5-9-18)21(25)13-12-20(24-14-2-1-3-15-24)16-6-10-19(23)11-7-16/h1-11,14-15,20-21,25H,12-13H2/q+1
InChIKeyYQVISEKHEWFYFD-UHFFFAOYSA-N
XLogP4.87
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.87
H-Bond Donors ≤ 51
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-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol?
The IUPAC name of 1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol (CID 91116016) is 1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol?
The canonical SMILES for 1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol is OC(CCC(c1ccc(F)cc1)[n+]1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol?
The InChIKey is YQVISEKHEWFYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFNO/c22-18-8-4-17(5-9-18)21(25)13-12-20(24-14-2-1-3-15-24)16-6-10-19(23)11-7-16/h1-11,14-15,20-21,25H,12-13H2/q+1.
What are the key properties of 1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol?
1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol has a molecular weight of 356.85 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-pyridin-1-ium-1-ylbutan-1-ol is sourced from PubChem (CID 91116016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).