sodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide

C11H3BF6N3Na — CID 89251306

IUPACsodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide
SMILESN#C[B-](C#N)(C#N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C11H3BF6N3.Na/c13-10(14,15)7-1-8(11(16,17)18)3-9(2-7)12(4-19,5-20)6-21;/h1-3H;/q-1;+1
InChIKeyDTDNAZAJYXQFQU-UHFFFAOYSA-N
MW324.96 g/mol
LogP-0.43
Rot. Bonds1

About sodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide

sodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide (PubChem CID 89251306) has the molecular formula C11H3BF6N3Na and a molecular weight of 324.96 g/mol. Its IUPAC name is sodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide.

Molecular Properties

Compound Namesodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide
PubChem CID89251306
Molecular FormulaC11H3BF6N3Na
Molecular Weight324.96 g/mol
Exact Mass325.02
IUPAC Namesodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide
SMILESN#C[B-](C#N)(C#N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C11H3BF6N3.Na/c13-10(14,15)7-1-8(11(16,17)18)3-9(2-7)12(4-19,5-20)6-21;/h1-3H;/q-1;+1
InChIKeyDTDNAZAJYXQFQU-UHFFFAOYSA-N
XLogP-0.43
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.96
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide?
The IUPAC name of sodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide (CID 89251306) is sodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide.
What is the SMILES notation for sodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide?
The canonical SMILES for sodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide is N#C[B-](C#N)(C#N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Na+].
What is the InChIKey of sodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide?
The InChIKey is DTDNAZAJYXQFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3BF6N3.Na/c13-10(14,15)7-1-8(11(16,17)18)3-9(2-7)12(4-19,5-20)6-21;/h1-3H;/q-1;+1.
What are the key properties of sodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide?
sodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide has a molecular weight of 324.96 g/mol, XLogP of -0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide is sourced from PubChem (CID 89251306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).