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

C5H9BF3N2- — CID 63702788

IUPAC[2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide
SMILESCN(CCC#N)C[B-](F)(F)F
InChIInChI=1S/C5H9BF3N2/c1-11(4-2-3-10)5-6(7,8)9/h2,4-5H2,1H3/q-1
InChIKeyBVURLXVOFZUBTM-UHFFFAOYSA-N
MW164.95 g/mol
LogP1.22
Rot. Bonds4

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

[2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide (PubChem CID 63702788) has the molecular formula C5H9BF3N2- and a molecular weight of 164.95 g/mol. Its IUPAC name is [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide
PubChem CID63702788
Molecular FormulaC5H9BF3N2-
Molecular Weight164.95 g/mol
Exact Mass165.08
IUPAC Name[2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide
SMILESCN(CCC#N)C[B-](F)(F)F
InChIInChI=1S/C5H9BF3N2/c1-11(4-2-3-10)5-6(7,8)9/h2,4-5H2,1H3/q-1
InChIKeyBVURLXVOFZUBTM-UHFFFAOYSA-N
XLogP1.22
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.95
LogP ≤ 51.22
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 [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide?
The IUPAC name of [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide (CID 63702788) is [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide.
What is the SMILES notation for [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide?
The canonical SMILES for [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide is CN(CCC#N)C[B-](F)(F)F.
What is the InChIKey of [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide?
The InChIKey is BVURLXVOFZUBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BF3N2/c1-11(4-2-3-10)5-6(7,8)9/h2,4-5H2,1H3/q-1.
What are the key properties of [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide?
[2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide has a molecular weight of 164.95 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyanoethyl(methyl)amino]methyl-trifluoroboranuide is sourced from PubChem (CID 63702788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).