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

C7H11BF3N2- — CID 63703323

IUPAC[2-cyanoethyl(cyclopropyl)amino]methyl-trifluoroboranuide
SMILESN#CCCN(C[B-](F)(F)F)C1CC1
InChIInChI=1S/C7H11BF3N2/c9-8(10,11)6-13(5-1-4-12)7-2-3-7/h7H,1-3,5-6H2/q-1
InChIKeyKMPWDRWQUHKNPF-UHFFFAOYSA-N
MW190.98 g/mol
LogP1.75
Rot. Bonds5

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

[2-cyanoethyl(cyclopropyl)amino]methyl-trifluoroboranuide (PubChem CID 63703323) has the molecular formula C7H11BF3N2- and a molecular weight of 190.98 g/mol. Its IUPAC name is [2-cyanoethyl(cyclopropyl)amino]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[2-cyanoethyl(cyclopropyl)amino]methyl-trifluoroboranuide
PubChem CID63703323
Molecular FormulaC7H11BF3N2-
Molecular Weight190.98 g/mol
Exact Mass191.10
IUPAC Name[2-cyanoethyl(cyclopropyl)amino]methyl-trifluoroboranuide
SMILESN#CCCN(C[B-](F)(F)F)C1CC1
InChIInChI=1S/C7H11BF3N2/c9-8(10,11)6-13(5-1-4-12)7-2-3-7/h7H,1-3,5-6H2/q-1
InChIKeyKMPWDRWQUHKNPF-UHFFFAOYSA-N
XLogP1.75
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.98
LogP ≤ 51.75
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(cyclopropyl)amino]methyl-trifluoroboranuide?
The IUPAC name of [2-cyanoethyl(cyclopropyl)amino]methyl-trifluoroboranuide (CID 63703323) is [2-cyanoethyl(cyclopropyl)amino]methyl-trifluoroboranuide.
What is the SMILES notation for [2-cyanoethyl(cyclopropyl)amino]methyl-trifluoroboranuide?
The canonical SMILES for [2-cyanoethyl(cyclopropyl)amino]methyl-trifluoroboranuide is N#CCCN(C[B-](F)(F)F)C1CC1.
What is the InChIKey of [2-cyanoethyl(cyclopropyl)amino]methyl-trifluoroboranuide?
The InChIKey is KMPWDRWQUHKNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BF3N2/c9-8(10,11)6-13(5-1-4-12)7-2-3-7/h7H,1-3,5-6H2/q-1.
What are the key properties of [2-cyanoethyl(cyclopropyl)amino]methyl-trifluoroboranuide?
[2-cyanoethyl(cyclopropyl)amino]methyl-trifluoroboranuide has a molecular weight of 190.98 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyanoethyl(cyclopropyl)amino]methyl-trifluoroboranuide is sourced from PubChem (CID 63703323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).