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

C7H13BF3N2- — CID 63702820

IUPAC[2-cyanoethyl(propan-2-yl)amino]methyl-trifluoroboranuide
SMILESCC(C)N(CCC#N)C[B-](F)(F)F
InChIInChI=1S/C7H13BF3N2/c1-7(2)13(5-3-4-12)6-8(9,10)11/h7H,3,5-6H2,1-2H3/q-1
InChIKeyNNANGQMQEJNOQT-UHFFFAOYSA-N
MW193.00 g/mol
LogP2.00
Rot. Bonds5

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

[2-cyanoethyl(propan-2-yl)amino]methyl-trifluoroboranuide (PubChem CID 63702820) has the molecular formula C7H13BF3N2- and a molecular weight of 193.00 g/mol. Its IUPAC name is [2-cyanoethyl(propan-2-yl)amino]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[2-cyanoethyl(propan-2-yl)amino]methyl-trifluoroboranuide
PubChem CID63702820
Molecular FormulaC7H13BF3N2-
Molecular Weight193.00 g/mol
Exact Mass193.11
IUPAC Name[2-cyanoethyl(propan-2-yl)amino]methyl-trifluoroboranuide
SMILESCC(C)N(CCC#N)C[B-](F)(F)F
InChIInChI=1S/C7H13BF3N2/c1-7(2)13(5-3-4-12)6-8(9,10)11/h7H,3,5-6H2,1-2H3/q-1
InChIKeyNNANGQMQEJNOQT-UHFFFAOYSA-N
XLogP2.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.00
LogP ≤ 52.00
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(propan-2-yl)amino]methyl-trifluoroboranuide?
The IUPAC name of [2-cyanoethyl(propan-2-yl)amino]methyl-trifluoroboranuide (CID 63702820) is [2-cyanoethyl(propan-2-yl)amino]methyl-trifluoroboranuide.
What is the SMILES notation for [2-cyanoethyl(propan-2-yl)amino]methyl-trifluoroboranuide?
The canonical SMILES for [2-cyanoethyl(propan-2-yl)amino]methyl-trifluoroboranuide is CC(C)N(CCC#N)C[B-](F)(F)F.
What is the InChIKey of [2-cyanoethyl(propan-2-yl)amino]methyl-trifluoroboranuide?
The InChIKey is NNANGQMQEJNOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BF3N2/c1-7(2)13(5-3-4-12)6-8(9,10)11/h7H,3,5-6H2,1-2H3/q-1.
What are the key properties of [2-cyanoethyl(propan-2-yl)amino]methyl-trifluoroboranuide?
[2-cyanoethyl(propan-2-yl)amino]methyl-trifluoroboranuide has a molecular weight of 193.00 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyanoethyl(propan-2-yl)amino]methyl-trifluoroboranuide is sourced from PubChem (CID 63702820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).