[(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium

C13H24F3N2O+ — CID 102331599

IUPAC[(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium
SMILESCCN(/C=C(/C=[N+](CC)CC)OCC(F)(F)F)CC
InChIInChI=1S/C13H24F3N2O/c1-5-17(6-2)9-12(10-18(7-3)8-4)19-11-13(14,15)16/h9-10H,5-8,11H2,1-4H3/q+1
InChIKeyPSRWXTXWEGVRJR-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.87
Rot. Bonds8

About [(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium

[(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium (PubChem CID 102331599) has the molecular formula C13H24F3N2O+ and a molecular weight of 281.34 g/mol. Its IUPAC name is [(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium.

Molecular Properties

Compound Name[(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium
PubChem CID102331599
Molecular FormulaC13H24F3N2O+
Molecular Weight281.34 g/mol
Exact Mass281.18
IUPAC Name[(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium
SMILESCCN(/C=C(/C=[N+](CC)CC)OCC(F)(F)F)CC
InChIInChI=1S/C13H24F3N2O/c1-5-17(6-2)9-12(10-18(7-3)8-4)19-11-13(14,15)16/h9-10H,5-8,11H2,1-4H3/q+1
InChIKeyPSRWXTXWEGVRJR-UHFFFAOYSA-N
XLogP2.87
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

K 154028
CID 3036457
Mdl 310
CID 3036458
K 152564
CID 3035729
K 152848
CID 3037176
3-(Dimethylamino)-N,N-dimethyl-2-propoxyprop-2-en-1-iminium
CID 146889
3-(Dimethylamino)-N,N-dimethyl-2-propoxyprop-2-en-1-iminium iodide
CID 146891
[(Z)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-diethylazanium iodide
CID 11408483
[(Z)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-diethylazanium
CID 11408484
[(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium
CID 15321239
[(Z)-3-(diethylamino)-2-(2,2,3,3-tetrafluoropropoxy)prop-2-enylidene]-diethylazanium
CID 102331600
[(E)-3-(diethylamino)-2-(2,2,3,3-tetrafluoropropoxy)prop-2-enylidene]-dimethylazanium
CID 102331601
[(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium
CID 102331602

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium?
The IUPAC name of [(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium (CID 102331599) is [(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium.
What is the SMILES notation for [(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium?
The canonical SMILES for [(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium is CCN(/C=C(/C=[N+](CC)CC)OCC(F)(F)F)CC.
What is the InChIKey of [(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium?
The InChIKey is PSRWXTXWEGVRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N2O/c1-5-17(6-2)9-12(10-18(7-3)8-4)19-11-13(14,15)16/h9-10H,5-8,11H2,1-4H3/q+1.
What are the key properties of [(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium?
[(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium has a molecular weight of 281.34 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(diethylamino)-2-(2,2,2-trifluoroethoxy)prop-2-enylidene]-diethylazanium is sourced from PubChem (CID 102331599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).