[(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium

C12H20F5N2O+ — CID 15321239

IUPAC[(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium
SMILESCCN(/C=C(\C=[N+](C)C)OCC(F)(F)C(F)(F)F)CC
InChIInChI=1S/C12H20F5N2O/c1-5-19(6-2)8-10(7-18(3)4)20-9-11(13,14)12(15,16)17/h7-8H,5-6,9H2,1-4H3/q+1
InChIKeyUDQSQNHTCCANPW-UHFFFAOYSA-N
MW303.30 g/mol
LogP2.73
Rot. Bonds7

About [(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium

[(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium (PubChem CID 15321239) has the molecular formula C12H20F5N2O+ and a molecular weight of 303.30 g/mol. Its IUPAC name is [(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium.

Molecular Properties

Compound Name[(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium
PubChem CID15321239
Molecular FormulaC12H20F5N2O+
Molecular Weight303.30 g/mol
Exact Mass303.15
IUPAC Name[(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium
SMILESCCN(/C=C(\C=[N+](C)C)OCC(F)(F)C(F)(F)F)CC
InChIInChI=1S/C12H20F5N2O/c1-5-19(6-2)8-10(7-18(3)4)20-9-11(13,14)12(15,16)17/h7-8H,5-6,9H2,1-4H3/q+1
InChIKeyUDQSQNHTCCANPW-UHFFFAOYSA-N
XLogP2.73
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.73
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium?
The IUPAC name of [(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium (CID 15321239) is [(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium.
What is the SMILES notation for [(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium?
The canonical SMILES for [(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium is CCN(/C=C(\C=[N+](C)C)OCC(F)(F)C(F)(F)F)CC.
What is the InChIKey of [(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium?
The InChIKey is UDQSQNHTCCANPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F5N2O/c1-5-19(6-2)8-10(7-18(3)4)20-9-11(13,14)12(15,16)17/h7-8H,5-6,9H2,1-4H3/q+1.
What are the key properties of [(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium?
[(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium has a molecular weight of 303.30 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(diethylamino)-2-(2,2,3,3,3-pentafluoropropoxy)prop-2-enylidene]-dimethylazanium is sourced from PubChem (CID 15321239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).