dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium

C20H36BF6N3 — CID 89251352

IUPACdicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.N#C[B-](F)(C#N)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H36N.C4BF6N2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6-3(7,4(8,9)10)5(11,1-12)2-13/h5-16H2,1-4H3;/q+1;-1
InChIKeyRALBUOMOMODZJH-UHFFFAOYSA-N
MW443.33 g/mol
LogP6.77
Rot. Bonds13

About dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium

dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium (PubChem CID 89251352) has the molecular formula C20H36BF6N3 and a molecular weight of 443.33 g/mol. Its IUPAC name is dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium.

Molecular Properties

Compound Namedicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium
PubChem CID89251352
Molecular FormulaC20H36BF6N3
Molecular Weight443.33 g/mol
Exact Mass443.29
IUPAC Namedicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.N#C[B-](F)(C#N)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H36N.C4BF6N2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6-3(7,4(8,9)10)5(11,1-12)2-13/h5-16H2,1-4H3;/q+1;-1
InChIKeyRALBUOMOMODZJH-UHFFFAOYSA-N
XLogP6.77
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methane;tetrabutylazanium;tritetrafluoroborate
CID 173499905
cobalt(2+);bis(1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butane-2,3-diolate);bis(tetrabutylazanium)
CID 139140540
tetrabutylazanium;pentahydrate
CID 173386676
tributyl(dodecyl)azanium tetrafluoroborate
CID 141411504
tetrabutylazanium;fluoride;dihydrate
CID 22343550
Tetrabutylammonium tris(pentafluoroethyl)triflrorophosphate
CID 45268491
cesium;hydride;tetrabutylazanium;hydrate
CID 174975191
tetrabutylazanium hydroxide
CID 2723671
butyl(tripentyl)azanium
CID 14022644
dodecane;tetrabutylazanium
CID 173225937
cyanic acid;tetrapentylazanium
CID 88689750
potassium;tetrabutylazanium;diiodide
CID 144841578

Frequently Asked Questions

What is the IUPAC name of dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium?
The IUPAC name of dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium (CID 89251352) is dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium.
What is the SMILES notation for dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium?
The canonical SMILES for dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.N#C[B-](F)(C#N)C(F)(F)C(F)(F)F.
What is the InChIKey of dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium?
The InChIKey is RALBUOMOMODZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C4BF6N2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6-3(7,4(8,9)10)5(11,1-12)2-13/h5-16H2,1-4H3;/q+1;-1.
What are the key properties of dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium?
dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium has a molecular weight of 443.33 g/mol, XLogP of 6.77, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;tetrabutylazanium is sourced from PubChem (CID 89251352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).