[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium

C13H18FN2+ — CID 11164448

IUPAC[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium
SMILESCN(C)/C=C(/C=[N+](C)C)c1ccc(F)cc1
InChIInChI=1S/C13H18FN2/c1-15(2)9-12(10-16(3)4)11-5-7-13(14)8-6-11/h5-10H,1-4H3/q+1
InChIKeyJZKYVNWZAJSBFB-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.07
Rot. Bonds3

About [(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium

[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium (PubChem CID 11164448) has the molecular formula C13H18FN2+ and a molecular weight of 221.30 g/mol. Its IUPAC name is [(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium.

Molecular Properties

Compound Name[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium
PubChem CID11164448
Molecular FormulaC13H18FN2+
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium
SMILESCN(C)/C=C(/C=[N+](C)C)c1ccc(F)cc1
InChIInChI=1S/C13H18FN2/c1-15(2)9-12(10-16(3)4)11-5-7-13(14)8-6-11/h5-10H,1-4H3/q+1
InChIKeyJZKYVNWZAJSBFB-UHFFFAOYSA-N
XLogP2.07
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-(dimethylamino)-2-pyridin-4-ylprop-2-enylidene]-dimethylazanium;chloride;hydrochloride
CID 12875892
[(E)-2-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium
CID 84713971
[(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate
CID 10534393
2-(4-fluorophenyl)-N,N-dimethylprop-1-en-1-amine
CID 174492825
3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
CID 123608468
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione
CID 70568028
(Z)-2-(4-bromophenyl)-3-(dimethylamino)prop-2-enal
CID 13079816
(Z)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enal
CID 82115878
dimethylamino 4-fluorobenzoate
CID 134848619
[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium ditetrafluoroborate
CID 10981175
1-(4-fluorophenyl)-N,N-dimethylethenamine
CID 54285953
(1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine
CID 176970067

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium?
The IUPAC name of [(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium (CID 11164448) is [(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium.
What is the SMILES notation for [(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium?
The canonical SMILES for [(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium is CN(C)/C=C(/C=[N+](C)C)c1ccc(F)cc1.
What is the InChIKey of [(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium?
The InChIKey is JZKYVNWZAJSBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN2/c1-15(2)9-12(10-16(3)4)11-5-7-13(14)8-6-11/h5-10H,1-4H3/q+1.
What are the key properties of [(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium?
[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium has a molecular weight of 221.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium is sourced from PubChem (CID 11164448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).