3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide

C11H21BF3N2- — CID 106745910

IUPAC3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(C)C1CCN(CC)CC1)[B-](F)(F)F
InChIInChI=1S/C11H21BF3N2/c1-4-17-7-5-11(6-8-17)16(3)9-10(2)12(13,14)15/h11H,2,4-9H2,1,3H3/q-1
InChIKeyGEWPJDPIXNUWAO-UHFFFAOYSA-N
MW249.11 g/mol
LogP2.35
Rot. Bonds5

About 3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide

3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106745910) has the molecular formula C11H21BF3N2- and a molecular weight of 249.11 g/mol. Its IUPAC name is 3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide
PubChem CID106745910
Molecular FormulaC11H21BF3N2-
Molecular Weight249.11 g/mol
Exact Mass249.18
IUPAC Name3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(C)C1CCN(CC)CC1)[B-](F)(F)F
InChIInChI=1S/C11H21BF3N2/c1-4-17-7-5-11(6-8-17)16(3)9-10(2)12(13,14)15/h11H,2,4-9H2,1,3H3/q-1
InChIKeyGEWPJDPIXNUWAO-UHFFFAOYSA-N
XLogP2.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 52.35
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 3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide (CID 106745910) is 3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide is C=C(CN(C)C1CCN(CC)CC1)[B-](F)(F)F.
What is the InChIKey of 3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is GEWPJDPIXNUWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BF3N2/c1-4-17-7-5-11(6-8-17)16(3)9-10(2)12(13,14)15/h11H,2,4-9H2,1,3H3/q-1.
What are the key properties of 3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide?
3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 249.11 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpiperidin-4-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106745910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).