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

C21H22F3N2O3S+ — CID 22663823

IUPAC[1-[3-(2-methylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESCc1ccccc1Oc1cccc([N+]2(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC2)c1
InChIInChI=1S/C21H22F3N2O3S/c1-16-6-2-3-10-20(16)29-19-9-4-8-18(12-19)26(11-5-7-17(13-25)14-26)30(27,28)15-21(22,23)24/h2-10,12,14H,11,13,15,25H2,1H3/q+1
InChIKeyXDQCWDPYFBXIBS-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.40
Rot. Bonds6

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

[1-[3-(2-methylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663823) has the molecular formula C21H22F3N2O3S+ and a molecular weight of 439.48 g/mol. Its IUPAC name is [1-[3-(2-methylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-[3-(2-methylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663823
Molecular FormulaC21H22F3N2O3S+
Molecular Weight439.48 g/mol
Exact Mass439.13
IUPAC Name[1-[3-(2-methylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESCc1ccccc1Oc1cccc([N+]2(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC2)c1
InChIInChI=1S/C21H22F3N2O3S/c1-16-6-2-3-10-20(16)29-19-9-4-8-18(12-19)26(11-5-7-17(13-25)14-26)30(27,28)15-21(22,23)24/h2-10,12,14H,11,13,15,25H2,1H3/q+1
InChIKeyXDQCWDPYFBXIBS-UHFFFAOYSA-N
XLogP4.40
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.40
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-[3-(2-methylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-[3-(2-methylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (CID 22663823) is [1-[3-(2-methylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-[3-(2-methylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-[3-(2-methylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is Cc1ccccc1Oc1cccc([N+]2(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC2)c1.
What is the InChIKey of [1-[3-(2-methylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is XDQCWDPYFBXIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N2O3S/c1-16-6-2-3-10-20(16)29-19-9-4-8-18(12-19)26(11-5-7-17(13-25)14-26)30(27,28)15-21(22,23)24/h2-10,12,14H,11,13,15,25H2,1H3/q+1.
What are the key properties of [1-[3-(2-methylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
[1-[3-(2-methylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 439.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-methylphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).