[1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine

C20H18Cl2F3N2O3S+ — CID 22663552

IUPAC[1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine
SMILESNCC1=CC[N+](c2ccc(Oc3c(Cl)cccc3Cl)cc2)(S(=O)(=O)CC(F)(F)F)C=C1
InChIInChI=1S/C20H18Cl2F3N2O3S/c21-17-2-1-3-18(22)19(17)30-16-6-4-15(5-7-16)27(10-8-14(12-26)9-11-27)31(28,29)13-20(23,24)25/h1-10H,11-13,26H2/q+1
InChIKeyFGLOAYFJIXDGIS-UHFFFAOYSA-N
MW494.34 g/mol
LogP5.40
Rot. Bonds6

About [1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine

[1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine (PubChem CID 22663552) has the molecular formula C20H18Cl2F3N2O3S+ and a molecular weight of 494.34 g/mol. Its IUPAC name is [1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine.

Molecular Properties

Compound Name[1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine
PubChem CID22663552
Molecular FormulaC20H18Cl2F3N2O3S+
Molecular Weight494.34 g/mol
Exact Mass493.04
IUPAC Name[1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine
SMILESNCC1=CC[N+](c2ccc(Oc3c(Cl)cccc3Cl)cc2)(S(=O)(=O)CC(F)(F)F)C=C1
InChIInChI=1S/C20H18Cl2F3N2O3S/c21-17-2-1-3-18(22)19(17)30-16-6-4-15(5-7-16)27(10-8-14(12-26)9-11-27)31(28,29)13-20(23,24)25/h1-10H,11-13,26H2/q+1
InChIKeyFGLOAYFJIXDGIS-UHFFFAOYSA-N
XLogP5.40
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.34
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine?
The IUPAC name of [1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine (CID 22663552) is [1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine.
What is the SMILES notation for [1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine?
The canonical SMILES for [1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine is NCC1=CC[N+](c2ccc(Oc3c(Cl)cccc3Cl)cc2)(S(=O)(=O)CC(F)(F)F)C=C1.
What is the InChIKey of [1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine?
The InChIKey is FGLOAYFJIXDGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3N2O3S/c21-17-2-1-3-18(22)19(17)30-16-6-4-15(5-7-16)27(10-8-14(12-26)9-11-27)31(28,29)13-20(23,24)25/h1-10H,11-13,26H2/q+1.
What are the key properties of [1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine?
[1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine has a molecular weight of 494.34 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,6-dichlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-4-yl]methanamine is sourced from PubChem (CID 22663552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).