[1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide

C6H11BF3N2- — CID 63703587

IUPAC[1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide
SMILESCC(CC#N)N(C)C[B-](F)(F)F
InChIInChI=1S/C6H11BF3N2/c1-6(3-4-11)12(2)5-7(8,9)10/h6H,3,5H2,1-2H3/q-1
InChIKeyVNWWKYGDZJSDOM-UHFFFAOYSA-N
MW178.97 g/mol
LogP1.61
Rot. Bonds4

About [1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide

[1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide (PubChem CID 63703587) has the molecular formula C6H11BF3N2- and a molecular weight of 178.97 g/mol. Its IUPAC name is [1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide
PubChem CID63703587
Molecular FormulaC6H11BF3N2-
Molecular Weight178.97 g/mol
Exact Mass179.10
IUPAC Name[1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide
SMILESCC(CC#N)N(C)C[B-](F)(F)F
InChIInChI=1S/C6H11BF3N2/c1-6(3-4-11)12(2)5-7(8,9)10/h6H,3,5H2,1-2H3/q-1
InChIKeyVNWWKYGDZJSDOM-UHFFFAOYSA-N
XLogP1.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 [1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide?
The IUPAC name of [1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide (CID 63703587) is [1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide.
What is the SMILES notation for [1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide?
The canonical SMILES for [1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide is CC(CC#N)N(C)C[B-](F)(F)F.
What is the InChIKey of [1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide?
The InChIKey is VNWWKYGDZJSDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BF3N2/c1-6(3-4-11)12(2)5-7(8,9)10/h6H,3,5H2,1-2H3/q-1.
What are the key properties of [1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide?
[1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide has a molecular weight of 178.97 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyanopropan-2-yl(methyl)amino]methyl-trifluoroboranuide is sourced from PubChem (CID 63703587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).