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

C21H19F3N3O3S+ — CID 22663551

IUPAC2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile
SMILESN#Cc1ccccc1Oc1ccc([N+]2(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC2)cc1
InChIInChI=1S/C21H19F3N3O3S/c22-21(23,24)15-31(28,29)27(11-3-4-16(12-25)14-27)18-7-9-19(10-8-18)30-20-6-2-1-5-17(20)13-26/h1-10,14H,11-12,15,25H2/q+1
InChIKeyOWYJNBIXDBHSAO-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.96
Rot. Bonds6

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

2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile (PubChem CID 22663551) has the molecular formula C21H19F3N3O3S+ and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile
PubChem CID22663551
Molecular FormulaC21H19F3N3O3S+
Molecular Weight450.46 g/mol
Exact Mass450.11
IUPAC Name2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile
SMILESN#Cc1ccccc1Oc1ccc([N+]2(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC2)cc1
InChIInChI=1S/C21H19F3N3O3S/c22-21(23,24)15-31(28,29)27(11-3-4-16(12-25)14-27)18-7-9-19(10-8-18)30-20-6-2-1-5-17(20)13-26/h1-10,14H,11-12,15,25H2/q+1
InChIKeyOWYJNBIXDBHSAO-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile?
The IUPAC name of 2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile (CID 22663551) is 2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile.
What is the SMILES notation for 2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile?
The canonical SMILES for 2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile is N#Cc1ccccc1Oc1ccc([N+]2(S(=O)(=O)CC(F)(F)F)C=C(CN)C=CC2)cc1.
What is the InChIKey of 2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile?
The InChIKey is OWYJNBIXDBHSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N3O3S/c22-21(23,24)15-31(28,29)27(11-3-4-16(12-25)14-27)18-7-9-19(10-8-18)30-20-6-2-1-5-17(20)13-26/h1-10,14H,11-12,15,25H2/q+1.
What are the key properties of 2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile?
2-[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 2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile is sourced from PubChem (CID 22663551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).