[2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium

C8H13F3N2+2 — CID 123717503

IUPAC[2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium
SMILESC[N+](C)=C=C(C=[N+](C)C)C(F)(F)F
InChIInChI=1S/C8H13F3N2/c1-12(2)5-7(6-13(3)4)8(9,10)11/h5H,1-4H3/q+2
InChIKeyHODWWQBESZROGF-UHFFFAOYSA-N
MW194.20 g/mol
LogP0.76
Rot. Bonds1

About [2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium

[2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium (PubChem CID 123717503) has the molecular formula C8H13F3N2+2 and a molecular weight of 194.20 g/mol. Its IUPAC name is [2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium.

Molecular Properties

Compound Name[2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium
PubChem CID123717503
Molecular FormulaC8H13F3N2+2
Molecular Weight194.20 g/mol
Exact Mass194.10
IUPAC Name[2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium
SMILESC[N+](C)=C=C(C=[N+](C)C)C(F)(F)F
InChIInChI=1S/C8H13F3N2/c1-12(2)5-7(6-13(3)4)8(9,10)11/h5H,1-4H3/q+2
InChIKeyHODWWQBESZROGF-UHFFFAOYSA-N
XLogP0.76
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium?
The IUPAC name of [2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium (CID 123717503) is [2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium.
What is the SMILES notation for [2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium?
The canonical SMILES for [2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium is C[N+](C)=C=C(C=[N+](C)C)C(F)(F)F.
What is the InChIKey of [2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium?
The InChIKey is HODWWQBESZROGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2/c1-12(2)5-7(6-13(3)4)8(9,10)11/h5H,1-4H3/q+2.
What are the key properties of [2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium?
[2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium has a molecular weight of 194.20 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylazaniumylidenemethyl)-3,3,3-trifluoroprop-1-enylidene]-dimethylazanium is sourced from PubChem (CID 123717503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).