[1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine

C20H19F4N2O3S+ — CID 22663857

IUPAC[1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESNCC1=C[N+](c2cccc(Oc3ccccc3F)c2)(S(=O)(=O)CC(F)(F)F)CC=C1
InChIInChI=1S/C20H19F4N2O3S/c21-18-8-1-2-9-19(18)29-17-7-3-6-16(11-17)26(10-4-5-15(12-25)13-26)30(27,28)14-20(22,23)24/h1-9,11,13H,10,12,14,25H2/q+1
InChIKeyOWJKARJVLATLEF-UHFFFAOYSA-N
MW443.44 g/mol
LogP4.23
Rot. Bonds6

About [1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine

[1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663857) has the molecular formula C20H19F4N2O3S+ and a molecular weight of 443.44 g/mol. Its IUPAC name is [1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663857
Molecular FormulaC20H19F4N2O3S+
Molecular Weight443.44 g/mol
Exact Mass443.10
IUPAC Name[1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESNCC1=C[N+](c2cccc(Oc3ccccc3F)c2)(S(=O)(=O)CC(F)(F)F)CC=C1
InChIInChI=1S/C20H19F4N2O3S/c21-18-8-1-2-9-19(18)29-17-7-3-6-16(11-17)26(10-4-5-15(12-25)13-26)30(27,28)14-20(22,23)24/h1-9,11,13H,10,12,14,25H2/q+1
InChIKeyOWJKARJVLATLEF-UHFFFAOYSA-N
XLogP4.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
CID 22663916
4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione
CID 22663668
[1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
CID 22663903
[1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
CID 22663709
4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione
CID 22663533
[1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
CID 22663728
[1-[4-(4-phenylmethoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
CID 22663921
[1-[4-(2-fluorophenoxy)phenyl]-2H-pyridin-5-yl]methanamine
CID 22663866
1-fluoro-2-[3-[4-[4-[3-(2-fluorophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]benzene
CID 22338576
[2-fluoro-6-(2-fluorophenoxy)phenyl]methanamine
CID 79516548
[2-(3-methylsulfonylphenoxy)phenyl]methanamine
CID 43806812
1-[3-(2-fluorophenoxy)phenyl]propan-1-amine
CID 114079138

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (CID 22663857) is [1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is NCC1=C[N+](c2cccc(Oc3ccccc3F)c2)(S(=O)(=O)CC(F)(F)F)CC=C1.
What is the InChIKey of [1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is OWJKARJVLATLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N2O3S/c21-18-8-1-2-9-19(18)29-17-7-3-6-16(11-17)26(10-4-5-15(12-25)13-26)30(27,28)14-20(22,23)24/h1-9,11,13H,10,12,14,25H2/q+1.
What are the key properties of [1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
[1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 443.44 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).