[1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine

C20H19ClF3N2O3S+ — CID 22663920

IUPAC[1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESNCC1=C[N+](c2ccc(Oc3ccc(Cl)cc3)cc2)(S(=O)(=O)CC(F)(F)F)CC=C1
InChIInChI=1S/C20H19ClF3N2O3S/c21-16-3-7-18(8-4-16)29-19-9-5-17(6-10-19)26(11-1-2-15(12-25)13-26)30(27,28)14-20(22,23)24/h1-10,13H,11-12,14,25H2/q+1
InChIKeyDJEBYGUNOAQGFT-UHFFFAOYSA-N
MW459.90 g/mol
LogP4.74
Rot. Bonds6

About [1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine

[1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663920) has the molecular formula C20H19ClF3N2O3S+ and a molecular weight of 459.90 g/mol. Its IUPAC name is [1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663920
Molecular FormulaC20H19ClF3N2O3S+
Molecular Weight459.90 g/mol
Exact Mass459.08
IUPAC Name[1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESNCC1=C[N+](c2ccc(Oc3ccc(Cl)cc3)cc2)(S(=O)(=O)CC(F)(F)F)CC=C1
InChIInChI=1S/C20H19ClF3N2O3S/c21-16-3-7-18(8-4-16)29-19-9-5-17(6-10-19)26(11-1-2-15(12-25)13-26)30(27,28)14-20(22,23)24/h1-10,13H,11-12,14,25H2/q+1
InChIKeyDJEBYGUNOAQGFT-UHFFFAOYSA-N
XLogP4.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 54.74
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-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (CID 22663920) is [1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is NCC1=C[N+](c2ccc(Oc3ccc(Cl)cc3)cc2)(S(=O)(=O)CC(F)(F)F)CC=C1.
What is the InChIKey of [1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is DJEBYGUNOAQGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N2O3S/c21-16-3-7-18(8-4-16)29-19-9-5-17(6-10-19)26(11-1-2-15(12-25)13-26)30(27,28)14-20(22,23)24/h1-10,13H,11-12,14,25H2/q+1.
What are the key properties of [1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
[1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 459.90 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).