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

C19H17ClF3N2O3S+ — CID 22663534

IUPAC[1-[4-(4-chlorophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESNCC1=C[N+](c2ccc(Oc3ccc(Cl)cc3)cc2)(S(=O)(=O)C(F)(F)F)CC=C1
InChIInChI=1S/C19H17ClF3N2O3S/c20-15-3-7-17(8-4-15)28-18-9-5-16(6-10-18)25(29(26,27)19(21,22)23)11-1-2-14(12-24)13-25/h1-10,13H,11-12,24H2/q+1
InChIKeyMMIPFVVGXFNUCH-UHFFFAOYSA-N
MW445.87 g/mol
LogP4.70
Rot. Bonds5

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

[1-[4-(4-chlorophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663534) has the molecular formula C19H17ClF3N2O3S+ and a molecular weight of 445.87 g/mol. Its IUPAC name is [1-[4-(4-chlorophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-[4-(4-chlorophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663534
Molecular FormulaC19H17ClF3N2O3S+
Molecular Weight445.87 g/mol
Exact Mass445.06
IUPAC Name[1-[4-(4-chlorophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESNCC1=C[N+](c2ccc(Oc3ccc(Cl)cc3)cc2)(S(=O)(=O)C(F)(F)F)CC=C1
InChIInChI=1S/C19H17ClF3N2O3S/c20-15-3-7-17(8-4-15)28-18-9-5-16(6-10-18)25(29(26,27)19(21,22)23)11-1-2-14(12-24)13-25/h1-10,13H,11-12,24H2/q+1
InChIKeyMMIPFVVGXFNUCH-UHFFFAOYSA-N
XLogP4.70
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 54.70
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-[4-(4-chlorophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-[4-(4-chlorophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (CID 22663534) is [1-[4-(4-chlorophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-[4-(4-chlorophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-[4-(4-chlorophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is NCC1=C[N+](c2ccc(Oc3ccc(Cl)cc3)cc2)(S(=O)(=O)C(F)(F)F)CC=C1.
What is the InChIKey of [1-[4-(4-chlorophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is MMIPFVVGXFNUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N2O3S/c20-15-3-7-17(8-4-15)28-18-9-5-16(6-10-18)25(29(26,27)19(21,22)23)11-1-2-14(12-24)13-25/h1-10,13H,11-12,24H2/q+1.
What are the key properties of [1-[4-(4-chlorophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
[1-[4-(4-chlorophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 445.87 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-chlorophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).