N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc

C22H26F6N2O4S2Zn — CID 171369823

IUPACN,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc
SMILESCN(C)CCN(C)C.O=C(C=C(O)c1cccs1)C(F)(F)F.O=C(C=C(O)c1cccs1)C(F)(F)F.[Zn]
InChIInChI=1S/2C8H5F3O2S.C6H16N2.Zn/c2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-7(2)5-6-8(3)4;/h2*1-4,12H;5-6H2,1-4H3;
InChIKeyPZBUWSULDHSZNE-UHFFFAOYSA-N
MW625.97 g/mol
LogP5.66
Rot. Bonds7

About N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc

N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc (PubChem CID 171369823) has the molecular formula C22H26F6N2O4S2Zn and a molecular weight of 625.97 g/mol. Its IUPAC name is N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc.

Molecular Properties

Compound NameN,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc
PubChem CID171369823
Molecular FormulaC22H26F6N2O4S2Zn
Molecular Weight625.97 g/mol
Exact Mass624.05
IUPAC NameN,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc
SMILESCN(C)CCN(C)C.O=C(C=C(O)c1cccs1)C(F)(F)F.O=C(C=C(O)c1cccs1)C(F)(F)F.[Zn]
InChIInChI=1S/2C8H5F3O2S.C6H16N2.Zn/c2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-7(2)5-6-8(3)4;/h2*1-4,12H;5-6H2,1-4H3;
InChIKeyPZBUWSULDHSZNE-UHFFFAOYSA-N
XLogP5.66
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.97
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N,N',N'-tetramethylethane-1,2-diamine;bis((E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one);zinc
CID 172913454
N,N,N',N'-tetramethylethane-1,2-diamine;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;(E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;zinc
CID 178186212
europium(3+);tris((Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate)
CID 5488991
sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
CID 167420353
CID 11983060
CID 11983060
4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
CID 57367558
4-[4,6-di(pyrazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline;europium;bis((Z)-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)
CID 156677252
(Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 82504052
(Z)-4,4,4-trifluoro-3-phenyl-1-thiophen-2-ylbut-2-en-1-one
CID 7124332
1-thiophen-2-ylprop-1-en-1-ol
CID 68622229
2-(dimethylamino)ethyl thiophene-2-carboxylate;hydrochloride
CID 52998113
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc?
The IUPAC name of N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc (CID 171369823) is N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc.
What is the SMILES notation for N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc?
The canonical SMILES for N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc is CN(C)CCN(C)C.O=C(C=C(O)c1cccs1)C(F)(F)F.O=C(C=C(O)c1cccs1)C(F)(F)F.[Zn].
What is the InChIKey of N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc?
The InChIKey is PZBUWSULDHSZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H5F3O2S.C6H16N2.Zn/c2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-7(2)5-6-8(3)4;/h2*1-4,12H;5-6H2,1-4H3;.
What are the key properties of N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc?
N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc has a molecular weight of 625.97 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc is sourced from PubChem (CID 171369823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).