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

C6H11BF3N2- — CID 63704647

IUPAC[2-cyanoethyl(ethyl)amino]methyl-trifluoroboranuide
SMILESCCN(CCC#N)C[B-](F)(F)F
InChIInChI=1S/C6H11BF3N2/c1-2-12(5-3-4-11)6-7(8,9)10/h2-3,5-6H2,1H3/q-1
InChIKeyLQDFYZVEXYYDNS-UHFFFAOYSA-N
MW178.97 g/mol
LogP1.61
Rot. Bonds5

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

[2-cyanoethyl(ethyl)amino]methyl-trifluoroboranuide (PubChem CID 63704647) has the molecular formula C6H11BF3N2- and a molecular weight of 178.97 g/mol. Its IUPAC name is [2-cyanoethyl(ethyl)amino]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[2-cyanoethyl(ethyl)amino]methyl-trifluoroboranuide
PubChem CID63704647
Molecular FormulaC6H11BF3N2-
Molecular Weight178.97 g/mol
Exact Mass179.10
IUPAC Name[2-cyanoethyl(ethyl)amino]methyl-trifluoroboranuide
SMILESCCN(CCC#N)C[B-](F)(F)F
InChIInChI=1S/C6H11BF3N2/c1-2-12(5-3-4-11)6-7(8,9)10/h2-3,5-6H2,1H3/q-1
InChIKeyLQDFYZVEXYYDNS-UHFFFAOYSA-N
XLogP1.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.97
LogP ≤ 51.61
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(ethyl)amino]methyl-trifluoroboranuide?
The IUPAC name of [2-cyanoethyl(ethyl)amino]methyl-trifluoroboranuide (CID 63704647) is [2-cyanoethyl(ethyl)amino]methyl-trifluoroboranuide.
What is the SMILES notation for [2-cyanoethyl(ethyl)amino]methyl-trifluoroboranuide?
The canonical SMILES for [2-cyanoethyl(ethyl)amino]methyl-trifluoroboranuide is CCN(CCC#N)C[B-](F)(F)F.
What is the InChIKey of [2-cyanoethyl(ethyl)amino]methyl-trifluoroboranuide?
The InChIKey is LQDFYZVEXYYDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BF3N2/c1-2-12(5-3-4-11)6-7(8,9)10/h2-3,5-6H2,1H3/q-1.
What are the key properties of [2-cyanoethyl(ethyl)amino]methyl-trifluoroboranuide?
[2-cyanoethyl(ethyl)amino]methyl-trifluoroboranuide has a molecular weight of 178.97 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyanoethyl(ethyl)amino]methyl-trifluoroboranuide is sourced from PubChem (CID 63704647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).