[3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride

C8H14ClF3N2 — CID 85377738

IUPAC[3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride
SMILESCN(C)C=C(C=[N+](C)C)C(F)(F)F.[Cl-]
InChIInChI=1S/C8H14F3N2.ClH/c1-12(2)5-7(6-13(3)4)8(9,10)11;/h5-6H,1-4H3;1H/q+1;/p-1
InChIKeyMXODLBAPPIDDNJ-UHFFFAOYSA-M
MW230.66 g/mol
LogP-1.66
Rot. Bonds2

About [3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride

[3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride (PubChem CID 85377738) has the molecular formula C8H14ClF3N2 and a molecular weight of 230.66 g/mol. Its IUPAC name is [3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride
PubChem CID85377738
Molecular FormulaC8H14ClF3N2
Molecular Weight230.66 g/mol
Exact Mass230.08
IUPAC Name[3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride
SMILESCN(C)C=C(C=[N+](C)C)C(F)(F)F.[Cl-]
InChIInChI=1S/C8H14F3N2.ClH/c1-12(2)5-7(6-13(3)4)8(9,10)11;/h5-6H,1-4H3;1H/q+1;/p-1
InChIKeyMXODLBAPPIDDNJ-UHFFFAOYSA-M
XLogP-1.66
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.66
LogP ≤ 5-1.66
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

[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;ethane
CID 144603658
[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium ditetrafluoroborate
CID 10981175
2-(ethyliminomethyl)-3,3,3-trifluoro-N,N-dimethylprop-1-en-1-amine
CID 123799783
[(Z)-2-bromo-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate
CID 71601971
[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium
CID 11164448
(E)-1-N,1-N,1-N',1-N',3-N,3-N-hexamethyl-2-(trifluoromethyl)prop-2-ene-1,1,3-triamine
CID 141113523
(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enoyl fluoride
CID 177424465
[(Z)-3-(dimethylamino)-2-methylsulfanylprop-2-enylidene]-dimethylazanium perchlorate
CID 13262639
[(Z)-3-(dimethylamino)-2-pyridin-4-ylprop-2-enylidene]-dimethylazanium;chloride;hydrochloride
CID 12875892
(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one
CID 134996148
2-bromoacetic acid;[3-(dimethylamino)-2-(dimethylazaniumylidenemethyl)prop-2-enylidene]-dimethylazanium;methane
CID 159767196
[(E)-2-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium
CID 84713971

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride?
The IUPAC name of [3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride (CID 85377738) is [3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride.
What is the SMILES notation for [3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride?
The canonical SMILES for [3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride is CN(C)C=C(C=[N+](C)C)C(F)(F)F.[Cl-].
What is the InChIKey of [3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride?
The InChIKey is MXODLBAPPIDDNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14F3N2.ClH/c1-12(2)5-7(6-13(3)4)8(9,10)11;/h5-6H,1-4H3;1H/q+1;/p-1.
What are the key properties of [3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride?
[3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride has a molecular weight of 230.66 g/mol, XLogP of -1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride is sourced from PubChem (CID 85377738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).