[4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol

C20H17F3NO2+ — CID 23806169

IUPAC[4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol
SMILESOCc1ccc(-c2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C20H17F3NO2/c21-20(22,23)26-19-3-1-2-16(12-19)13-24-10-8-18(9-11-24)17-6-4-15(14-25)5-7-17/h1-12,25H,13-14H2/q+1
InChIKeyZRONYYPTTSZOEF-UHFFFAOYSA-N
MW360.36 g/mol
LogP4.08
Rot. Bonds5

About [4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol

[4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol (PubChem CID 23806169) has the molecular formula C20H17F3NO2+ and a molecular weight of 360.36 g/mol. Its IUPAC name is [4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol
PubChem CID23806169
Molecular FormulaC20H17F3NO2+
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name[4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol
SMILESOCc1ccc(-c2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C20H17F3NO2/c21-20(22,23)26-19-3-1-2-16(12-19)13-24-10-8-18(9-11-24)17-6-4-15(14-25)5-7-17/h1-12,25H,13-14H2/q+1
InChIKeyZRONYYPTTSZOEF-UHFFFAOYSA-N
XLogP4.08
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol 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 [4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol?
The IUPAC name of [4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol (CID 23806169) is [4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol?
The canonical SMILES for [4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol is OCc1ccc(-c2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2)cc1.
What is the InChIKey of [4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol?
The InChIKey is ZRONYYPTTSZOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3NO2/c21-20(22,23)26-19-3-1-2-16(12-19)13-24-10-8-18(9-11-24)17-6-4-15(14-25)5-7-17/h1-12,25H,13-14H2/q+1.
What are the key properties of [4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol?
[4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol has a molecular weight of 360.36 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]methanol is sourced from PubChem (CID 23806169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).