[(1-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide

C9H19BF3N2- — CID 63704649

IUPAC[(1-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide
SMILESCCN1CCC(N(C)C[B-](F)(F)F)CC1
InChIInChI=1S/C9H19BF3N2/c1-3-15-6-4-9(5-7-15)14(2)8-10(11,12)13/h9H,3-8H2,1-2H3/q-1
InChIKeyCSZXJEMXSIAIFN-UHFFFAOYSA-N
MW223.07 g/mol
LogP1.79
Rot. Bonds4

About [(1-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide

[(1-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide (PubChem CID 63704649) has the molecular formula C9H19BF3N2- and a molecular weight of 223.07 g/mol. Its IUPAC name is [(1-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[(1-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide
PubChem CID63704649
Molecular FormulaC9H19BF3N2-
Molecular Weight223.07 g/mol
Exact Mass223.16
IUPAC Name[(1-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide
SMILESCCN1CCC(N(C)C[B-](F)(F)F)CC1
InChIInChI=1S/C9H19BF3N2/c1-3-15-6-4-9(5-7-15)14(2)8-10(11,12)13/h9H,3-8H2,1-2H3/q-1
InChIKeyCSZXJEMXSIAIFN-UHFFFAOYSA-N
XLogP1.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 51.79
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-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide?
The IUPAC name of [(1-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide (CID 63704649) is [(1-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide.
What is the SMILES notation for [(1-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide?
The canonical SMILES for [(1-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide is CCN1CCC(N(C)C[B-](F)(F)F)CC1.
What is the InChIKey of [(1-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide?
The InChIKey is CSZXJEMXSIAIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BF3N2/c1-3-15-6-4-9(5-7-15)14(2)8-10(11,12)13/h9H,3-8H2,1-2H3/q-1.
What are the key properties of [(1-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide?
[(1-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide has a molecular weight of 223.07 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-ethylpiperidin-4-yl)-methylamino]methyl-trifluoroboranuide is sourced from PubChem (CID 63704649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).