potassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile

C17H5F7KN5O2 — CID 159324747

IUPACpotassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile
SMILESCCOC(=O)[C-](C#N)c1c(F)c(F)nc(C#N)c1F.N#Cc1nc(F)c(F)c(F)c1F.[K+]
InChIInChI=1S/C11H5F3N3O2.C6F4N2.K/c1-2-19-11(18)5(3-15)7-8(12)6(4-16)17-10(14)9(7)13;7-3-2(1-11)12-6(10)5(9)4(3)8;/h2H2,1H3;;/q-1;;+1
InChIKeyWVBIVNRIDJVQBV-UHFFFAOYSA-N
MW483.34 g/mol
LogP-0.11
Rot. Bonds3

About potassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile

potassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile (PubChem CID 159324747) has the molecular formula C17H5F7KN5O2 and a molecular weight of 483.34 g/mol. Its IUPAC name is potassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile.

Molecular Properties

Compound Namepotassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile
PubChem CID159324747
Molecular FormulaC17H5F7KN5O2
Molecular Weight483.34 g/mol
Exact Mass483.00
IUPAC Namepotassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile
SMILESCCOC(=O)[C-](C#N)c1c(F)c(F)nc(C#N)c1F.N#Cc1nc(F)c(F)c(F)c1F.[K+]
InChIInChI=1S/C11H5F3N3O2.C6F4N2.K/c1-2-19-11(18)5(3-15)7-8(12)6(4-16)17-10(14)9(7)13;7-3-2(1-11)12-6(10)5(9)4(3)8;/h2H2,1H3;;/q-1;;+1
InChIKeyWVBIVNRIDJVQBV-UHFFFAOYSA-N
XLogP-0.11
TPSA123.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-3,4,5-trifluoropyridine-2-carbonitrile
CID 174754004
ethyl 2,2-difluoroacetate;tungsten(2+)
CID 21037782
3,5-difluoro-4-methylpyridine-2,6-dicarbonitrile
CID 167515078
ethyl 5-amino-6-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 133096574
ethyl 6-cyano-5-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134685699
ethyl 6-cyano-5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 134685934
ethyl 2-[2-cyano-6-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134686578
ethyl 6-cyano-4-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134662470
bromozinc(1+);ethyl 2,2-difluoroacetate
CID 11196450
ethyl 2-(2-cyano-5-fluoro-4-pyridinyl)acetate
CID 133097564
ethyl 6-chloro-2-cyano-3-(difluoromethyl)pyridine-4-carboxylate
CID 134662523
ethyl 5-bromo-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 134685207

Frequently Asked Questions

What is the IUPAC name of potassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile?
The IUPAC name of potassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile (CID 159324747) is potassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile.
What is the SMILES notation for potassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile?
The canonical SMILES for potassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile is CCOC(=O)[C-](C#N)c1c(F)c(F)nc(C#N)c1F.N#Cc1nc(F)c(F)c(F)c1F.[K+].
What is the InChIKey of potassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile?
The InChIKey is WVBIVNRIDJVQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N3O2.C6F4N2.K/c1-2-19-11(18)5(3-15)7-8(12)6(4-16)17-10(14)9(7)13;7-3-2(1-11)12-6(10)5(9)4(3)8;/h2H2,1H3;;/q-1;;+1.
What are the key properties of potassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile?
potassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile has a molecular weight of 483.34 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethyl 2-cyano-2-(2-cyano-3,5,6-trifluoro-4-pyridinyl)acetate;3,4,5,6-tetrafluoropyridine-2-carbonitrile is sourced from PubChem (CID 159324747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).