[1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine

C20H19F3N3O5S+ — CID 22663639

IUPAC[1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESNCC1=C[N+](c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)(S(=O)(=O)CC(F)(F)F)CC=C1
InChIInChI=1S/C20H19F3N3O5S/c21-20(22,23)14-32(29,30)26(11-1-2-15(12-24)13-26)17-5-9-19(10-6-17)31-18-7-3-16(4-8-18)25(27)28/h1-10,13H,11-12,14,24H2/q+1
InChIKeyBUVWCRJPKOFKGV-UHFFFAOYSA-N
MW470.45 g/mol
LogP4.00
Rot. Bonds7

About [1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine

[1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663639) has the molecular formula C20H19F3N3O5S+ and a molecular weight of 470.45 g/mol. Its IUPAC name is [1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663639
Molecular FormulaC20H19F3N3O5S+
Molecular Weight470.45 g/mol
Exact Mass470.10
IUPAC Name[1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESNCC1=C[N+](c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)(S(=O)(=O)CC(F)(F)F)CC=C1
InChIInChI=1S/C20H19F3N3O5S/c21-20(22,23)14-32(29,30)26(11-1-2-15(12-24)13-26)17-5-9-19(10-6-17)31-18-7-3-16(4-8-18)25(27)28/h1-10,13H,11-12,14,24H2/q+1
InChIKeyBUVWCRJPKOFKGV-UHFFFAOYSA-N
XLogP4.00
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-[4-(4-nitrophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
CID 22663613
[1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine
CID 22663680
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene
CID 134985893
(1R)-1-[4-(4-nitrophenoxy)phenyl]ethanamine
CID 78938194
[5-(4-nitrophenoxy)-3-pyridinyl]methanamine
CID 113469595
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine
CID 1107115
[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride
CID 166174646
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
[4-(2-methoxy-4-nitrophenoxy)phenyl]methanamine
CID 62110461

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (CID 22663639) is [1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is NCC1=C[N+](c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)(S(=O)(=O)CC(F)(F)F)CC=C1.
What is the InChIKey of [1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is BUVWCRJPKOFKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N3O5S/c21-20(22,23)14-32(29,30)26(11-1-2-15(12-24)13-26)17-5-9-19(10-6-17)31-18-7-3-16(4-8-18)25(27)28/h1-10,13H,11-12,14,24H2/q+1.
What are the key properties of [1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
[1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 470.45 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).