[1-[4-(2-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine

C20H20F3N2O4S+ — CID 22663579

IUPAC[1-[4-(2-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESCOc1ccccc1Oc1ccc([N+]2(S(=O)(=O)C(F)(F)F)C=C(CN)C=CC2)cc1
InChIInChI=1S/C20H20F3N2O4S/c1-28-18-6-2-3-7-19(18)29-17-10-8-16(9-11-17)25(30(26,27)20(21,22)23)12-4-5-15(13-24)14-25/h2-11,14H,12-13,24H2,1H3/q+1
InChIKeyKKULAUFJHOPULS-UHFFFAOYSA-N
MW441.45 g/mol
LogP4.06
Rot. Bonds6

About [1-[4-(2-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine

[1-[4-(2-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663579) has the molecular formula C20H20F3N2O4S+ and a molecular weight of 441.45 g/mol. Its IUPAC name is [1-[4-(2-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-[4-(2-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663579
Molecular FormulaC20H20F3N2O4S+
Molecular Weight441.45 g/mol
Exact Mass441.11
IUPAC Name[1-[4-(2-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESCOc1ccccc1Oc1ccc([N+]2(S(=O)(=O)C(F)(F)F)C=C(CN)C=CC2)cc1
InChIInChI=1S/C20H20F3N2O4S/c1-28-18-6-2-3-7-19(18)29-17-10-8-16(9-11-17)25(30(26,27)20(21,22)23)12-4-5-15(13-24)14-25/h2-11,14H,12-13,24H2,1H3/q+1
InChIKeyKKULAUFJHOPULS-UHFFFAOYSA-N
XLogP4.06
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 54.06
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-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-[4-(2-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (CID 22663579) is [1-[4-(2-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-[4-(2-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-[4-(2-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is COc1ccccc1Oc1ccc([N+]2(S(=O)(=O)C(F)(F)F)C=C(CN)C=CC2)cc1.
What is the InChIKey of [1-[4-(2-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is KKULAUFJHOPULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N2O4S/c1-28-18-6-2-3-7-19(18)29-17-10-8-16(9-11-17)25(30(26,27)20(21,22)23)12-4-5-15(13-24)14-25/h2-11,14H,12-13,24H2,1H3/q+1.
What are the key properties of [1-[4-(2-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
[1-[4-(2-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 441.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).