potassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide

C5H9BF3KN2 — CID 63702787

IUPACpotassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide
SMILESCN(CCC#N)C[B-](F)(F)F.[K+]
InChIInChI=1S/C5H9BF3N2.K/c1-11(4-2-3-10)5-6(7,8)9;/h2,4-5H2,1H3;/q-1;+1
InChIKeyMYKUBSBKYPHHMX-UHFFFAOYSA-N
MW204.04 g/mol
LogP-1.78
Rot. Bonds4

About potassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide

potassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide (PubChem CID 63702787) has the molecular formula C5H9BF3KN2 and a molecular weight of 204.04 g/mol. Its IUPAC name is potassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide
PubChem CID63702787
Molecular FormulaC5H9BF3KN2
Molecular Weight204.04 g/mol
Exact Mass204.04
IUPAC Namepotassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide
SMILESCN(CCC#N)C[B-](F)(F)F.[K+]
InChIInChI=1S/C5H9BF3N2.K/c1-11(4-2-3-10)5-6(7,8)9;/h2,4-5H2,1H3;/q-1;+1
InChIKeyMYKUBSBKYPHHMX-UHFFFAOYSA-N
XLogP-1.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.04
LogP ≤ 5-1.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 potassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide?
The IUPAC name of potassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide (CID 63702787) is potassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide.
What is the SMILES notation for potassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide?
The canonical SMILES for potassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide is CN(CCC#N)C[B-](F)(F)F.[K+].
What is the InChIKey of potassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide?
The InChIKey is MYKUBSBKYPHHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BF3N2.K/c1-11(4-2-3-10)5-6(7,8)9;/h2,4-5H2,1H3;/q-1;+1.
What are the key properties of potassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide?
potassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide has a molecular weight of 204.04 g/mol, XLogP of -1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide is sourced from PubChem (CID 63702787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).