1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid

C18H17FN2O3P+ — CID 67340028

IUPAC1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid
SMILESCC(c1cc(-c2ccncc2)cc[n+]1-c1ccc(F)cc1)P(=O)(O)O
InChIInChI=1S/C18H16FN2O3P/c1-13(25(22,23)24)18-12-15(14-6-9-20-10-7-14)8-11-21(18)17-4-2-16(19)3-5-17/h2-13H,1H3,(H-,22,23,24)/p+1
InChIKeyQIZPPQOJTHPCMN-UHFFFAOYSA-O
MW359.32 g/mol
LogP3.40
Rot. Bonds4

About 1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid

1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid (PubChem CID 67340028) has the molecular formula C18H17FN2O3P+ and a molecular weight of 359.32 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid
PubChem CID67340028
Molecular FormulaC18H17FN2O3P+
Molecular Weight359.32 g/mol
Exact Mass359.10
IUPAC Name1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid
SMILESCC(c1cc(-c2ccncc2)cc[n+]1-c1ccc(F)cc1)P(=O)(O)O
InChIInChI=1S/C18H16FN2O3P/c1-13(25(22,23)24)18-12-15(14-6-9-20-10-7-14)8-11-21(18)17-4-2-16(19)3-5-17/h2-13H,1H3,(H-,22,23,24)/p+1
InChIKeyQIZPPQOJTHPCMN-UHFFFAOYSA-O
XLogP3.40
TPSA74.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid 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 1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid?
The IUPAC name of 1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid (CID 67340028) is 1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid?
The canonical SMILES for 1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid is CC(c1cc(-c2ccncc2)cc[n+]1-c1ccc(F)cc1)P(=O)(O)O.
What is the InChIKey of 1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid?
The InChIKey is QIZPPQOJTHPCMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16FN2O3P/c1-13(25(22,23)24)18-12-15(14-6-9-20-10-7-14)8-11-21(18)17-4-2-16(19)3-5-17/h2-13H,1H3,(H-,22,23,24)/p+1.
What are the key properties of 1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid?
1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid has a molecular weight of 359.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid is sourced from PubChem (CID 67340028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).