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

C22H24F3N2O4S+ — CID 22663588

IUPAC[1-[4-(2-ethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCOc1ccccc1Oc1ccc([N+]2(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC2)cc1
InChIInChI=1S/C22H24F3N2O4S/c1-2-30-20-7-3-4-8-21(20)31-19-11-9-18(10-12-19)27(13-5-6-17(14-26)15-27)32(28,29)16-22(23,24)25/h3-12,15H,2,13-14,16,26H2,1H3/q+1
InChIKeyKCQMUVWXGCZZSJ-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.49
Rot. Bonds8

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

[1-[4-(2-ethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663588) has the molecular formula C22H24F3N2O4S+ and a molecular weight of 469.51 g/mol. Its IUPAC name is [1-[4-(2-ethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-[4-(2-ethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663588
Molecular FormulaC22H24F3N2O4S+
Molecular Weight469.51 g/mol
Exact Mass469.14
IUPAC Name[1-[4-(2-ethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCOc1ccccc1Oc1ccc([N+]2(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC2)cc1
InChIInChI=1S/C22H24F3N2O4S/c1-2-30-20-7-3-4-8-21(20)31-19-11-9-18(10-12-19)27(13-5-6-17(14-26)15-27)32(28,29)16-22(23,24)25/h3-12,15H,2,13-14,16,26H2,1H3/q+1
InChIKeyKCQMUVWXGCZZSJ-UHFFFAOYSA-N
XLogP4.49
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-[4-(2-ethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (CID 22663588) is [1-[4-(2-ethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-[4-(2-ethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-[4-(2-ethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is CCOc1ccccc1Oc1ccc([N+]2(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC2)cc1.
What is the InChIKey of [1-[4-(2-ethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is KCQMUVWXGCZZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N2O4S/c1-2-30-20-7-3-4-8-21(20)31-19-11-9-18(10-12-19)27(13-5-6-17(14-26)15-27)32(28,29)16-22(23,24)25/h3-12,15H,2,13-14,16,26H2,1H3/q+1.
What are the key properties of [1-[4-(2-ethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
[1-[4-(2-ethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 469.51 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-ethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).