dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-(1-methoxyethyl)-3-methylimidazol-3-ium

C11H13BF6N4O — CID 89251147

IUPACdicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-(1-methoxyethyl)-3-methylimidazol-3-ium
SMILESCOC(C)n1cc[n+](C)c1.N#C[B-](F)(C#N)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H13N2O.C4BF6N2/c1-7(10-3)9-5-4-8(2)6-9;6-3(7,4(8,9)10)5(11,1-12)2-13/h4-7H,1-3H3;/q+1;-1
InChIKeyXTMJSVRNKHQWDG-UHFFFAOYSA-N
MW342.05 g/mol
LogP2.24
Rot. Bonds3

About dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-(1-methoxyethyl)-3-methylimidazol-3-ium

dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-(1-methoxyethyl)-3-methylimidazol-3-ium (PubChem CID 89251147) has the molecular formula C11H13BF6N4O and a molecular weight of 342.05 g/mol. Its IUPAC name is dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-(1-methoxyethyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Namedicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-(1-methoxyethyl)-3-methylimidazol-3-ium
PubChem CID89251147
Molecular FormulaC11H13BF6N4O
Molecular Weight342.05 g/mol
Exact Mass342.11
IUPAC Namedicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-(1-methoxyethyl)-3-methylimidazol-3-ium
SMILESCOC(C)n1cc[n+](C)c1.N#C[B-](F)(C#N)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H13N2O.C4BF6N2/c1-7(10-3)9-5-4-8(2)6-9;6-3(7,4(8,9)10)5(11,1-12)2-13/h4-7H,1-3H3;/q+1;-1
InChIKeyXTMJSVRNKHQWDG-UHFFFAOYSA-N
XLogP2.24
TPSA65.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.05
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-(1-methoxyethyl)-3-methylimidazol-3-ium?
The IUPAC name of dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-(1-methoxyethyl)-3-methylimidazol-3-ium (CID 89251147) is dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-(1-methoxyethyl)-3-methylimidazol-3-ium.
What is the SMILES notation for dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-(1-methoxyethyl)-3-methylimidazol-3-ium?
The canonical SMILES for dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-(1-methoxyethyl)-3-methylimidazol-3-ium is COC(C)n1cc[n+](C)c1.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;1-(1-methoxyethyl)-3-methylimidazol-3-ium?
The InChIKey is XTMJSVRNKHQWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2O.C4BF6N2/c1-7(10-3)9-5-4-8(2)6-9;6-3(7,4(8,9)10)5(11,1-12)2-13/h4-7H,1-3H3;/q+1;-1.
What are the key properties of dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-(1-methoxyethyl)-3-methylimidazol-3-ium?
dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-(1-methoxyethyl)-3-methylimidazol-3-ium has a molecular weight of 342.05 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyano-fluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-(1-methoxyethyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 89251147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).