2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid

C14H16Cl2F3N2O5+ — CID 160989047

IUPAC2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[NH3+]CCON=C(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O3.C2HF3O2/c13-9-2-1-8(7-10(9)14)11(3-4-12(17)18)16-19-6-5-15;3-2(4,5)1(6)7/h1-2,7H,3-6,15H2,(H,17,18);(H,6,7)/p+1
InChIKeyKQUAUCLYMJUBMV-UHFFFAOYSA-O
MW420.19 g/mol
LogP2.45
Rot. Bonds7

About 2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid

2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid (PubChem CID 160989047) has the molecular formula C14H16Cl2F3N2O5+ and a molecular weight of 420.19 g/mol. Its IUPAC name is 2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid
PubChem CID160989047
Molecular FormulaC14H16Cl2F3N2O5+
Molecular Weight420.19 g/mol
Exact Mass419.04
IUPAC Name2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[NH3+]CCON=C(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O3.C2HF3O2/c13-9-2-1-8(7-10(9)14)11(3-4-12(17)18)16-19-6-5-15;3-2(4,5)1(6)7/h1-2,7H,3-6,15H2,(H,17,18);(H,6,7)/p+1
InChIKeyKQUAUCLYMJUBMV-UHFFFAOYSA-O
XLogP2.45
TPSA123.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.19
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid (CID 160989047) is 2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[NH3+]CCON=C(CCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid?
The InChIKey is KQUAUCLYMJUBMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14Cl2N2O3.C2HF3O2/c13-9-2-1-8(7-10(9)14)11(3-4-12(17)18)16-19-6-5-15;3-2(4,5)1(6)7/h1-2,7H,3-6,15H2,(H,17,18);(H,6,7)/p+1.
What are the key properties of 2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid?
2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid has a molecular weight of 420.19 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-carboxy-1-(3,4-dichlorophenyl)propylidene]amino]oxyethylazanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160989047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).