[(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate

C17H25F12N4O2PS — CID 160685951

IUPAC[(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate
SMILESCCC(=O)O.CN(C)/C=C(/C=[N+](C)C)C(F)(F)F.CSc1ncc(C(F)(F)F)cn1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C8H14F3N2.C6H5F3N2S.C3H6O2.F6P/c1-12(2)5-7(6-13(3)4)8(9,10)11;1-12-5-10-2-4(3-11-5)6(7,8)9;1-2-3(4)5;1-7(2,3,4,5)6/h5-6H,1-4H3;2-3H,1H3;2H2,1H3,(H,4,5);/q+1;;;-1
InChIKeyZQZDPFWBGPBQLD-UHFFFAOYSA-N
MW608.43 g/mol
LogP7.42
Rot. Bonds4

About [(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate

[(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate (PubChem CID 160685951) has the molecular formula C17H25F12N4O2PS and a molecular weight of 608.43 g/mol. Its IUPAC name is [(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate.

Molecular Properties

Compound Name[(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate
PubChem CID160685951
Molecular FormulaC17H25F12N4O2PS
Molecular Weight608.43 g/mol
Exact Mass608.12
IUPAC Name[(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate
SMILESCCC(=O)O.CN(C)/C=C(/C=[N+](C)C)C(F)(F)F.CSc1ncc(C(F)(F)F)cn1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C8H14F3N2.C6H5F3N2S.C3H6O2.F6P/c1-12(2)5-7(6-13(3)4)8(9,10)11;1-12-5-10-2-4(3-11-5)6(7,8)9;1-2-3(4)5;1-7(2,3,4,5)6/h5-6H,1-4H3;2-3H,1H3;2H2,1H3,(H,4,5);/q+1;;;-1
InChIKeyZQZDPFWBGPBQLD-UHFFFAOYSA-N
XLogP7.42
TPSA69.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.43
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-Fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 142476095
4,4,4-Trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid
CID 63098452
2-Fluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid
CID 79357715
3,3,3-Trifluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]propanoic acid
CID 80997383
2,2-Difluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid
CID 81217958
3-(5-Fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid
CID 104606116
2-(5-Fluoropyrimidin-2-yl)sulfanyl-2-methylpropanoic acid
CID 104606123
3-[[5-(Difluoromethyl)pyrimidin-2-yl]-methylamino]-2-methylpropanoic acid
CID 122064660
2-(5-Methylpyrimidin-2-yl)sulfanylbutanoic acid
CID 60971832
2-(5-Methylpyrimidin-2-yl)sulfanylacetic acid
CID 60971967
2-(5-Methylpyrimidin-2-yl)sulfanylpropanoic acid
CID 60971968
3-(5-Methylpyrimidin-2-yl)sulfanylpropanoic acid
CID 61382535

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate?
The IUPAC name of [(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate (CID 160685951) is [(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate.
What is the SMILES notation for [(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate?
The canonical SMILES for [(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate is CCC(=O)O.CN(C)/C=C(/C=[N+](C)C)C(F)(F)F.CSc1ncc(C(F)(F)F)cn1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate?
The InChIKey is ZQZDPFWBGPBQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N2.C6H5F3N2S.C3H6O2.F6P/c1-12(2)5-7(6-13(3)4)8(9,10)11;1-12-5-10-2-4(3-11-5)6(7,8)9;1-2-3(4)5;1-7(2,3,4,5)6/h5-6H,1-4H3;2-3H,1H3;2H2,1H3,(H,4,5);/q+1;;;-1.
What are the key properties of [(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate?
[(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate has a molecular weight of 608.43 g/mol, XLogP of 7.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium;2-methylsulfanyl-5-(trifluoromethyl)pyrimidine;propanoic acid;hexafluorophosphate is sourced from PubChem (CID 160685951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).