4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile

C21H19F3N3O3S+ — CID 22663585

IUPAC4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc([N+]3(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC3)cc2)cc1
InChIInChI=1S/C21H19F3N3O3S/c22-21(23,24)15-31(28,29)27(11-1-2-17(13-26)14-27)18-5-9-20(10-6-18)30-19-7-3-16(12-25)4-8-19/h1-10,14H,11,13,15,26H2/q+1
InChIKeyYBZRGRYUPPRHRF-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.96
Rot. Bonds6

About 4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile

4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile (PubChem CID 22663585) has the molecular formula C21H19F3N3O3S+ and a molecular weight of 450.46 g/mol. Its IUPAC name is 4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile
PubChem CID22663585
Molecular FormulaC21H19F3N3O3S+
Molecular Weight450.46 g/mol
Exact Mass450.11
IUPAC Name4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc([N+]3(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC3)cc2)cc1
InChIInChI=1S/C21H19F3N3O3S/c22-21(23,24)15-31(28,29)27(11-1-2-17(13-26)14-27)18-5-9-20(10-6-18)30-19-7-3-16(12-25)4-8-19/h1-10,14H,11,13,15,26H2/q+1
InChIKeyYBZRGRYUPPRHRF-UHFFFAOYSA-N
XLogP3.96
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.96
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 4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile (CID 22663585) is 4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile is N#Cc1ccc(Oc2ccc([N+]3(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC3)cc2)cc1.
What is the InChIKey of 4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile?
The InChIKey is YBZRGRYUPPRHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N3O3S/c22-21(23,24)15-31(28,29)27(11-1-2-17(13-26)14-27)18-5-9-20(10-6-18)30-19-7-3-16(12-25)4-8-19/h1-10,14H,11,13,15,26H2/q+1.
What are the key properties of 4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile?
4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile has a molecular weight of 450.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile is sourced from PubChem (CID 22663585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).