3-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide

C10H18BF3N- — CID 106745740

IUPAC3-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCCC(CC)C1)[B-](F)(F)F
InChIInChI=1S/C10H18BF3N/c1-3-10-5-4-6-15(8-10)7-9(2)11(12,13)14/h10H,2-8H2,1H3/q-1
InChIKeyZSXSLWZXEFRWQH-UHFFFAOYSA-N
MW220.07 g/mol
LogP3.05
Rot. Bonds4

About 3-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide

3-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106745740) has the molecular formula C10H18BF3N- and a molecular weight of 220.07 g/mol. Its IUPAC name is 3-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106745740
Molecular FormulaC10H18BF3N-
Molecular Weight220.07 g/mol
Exact Mass220.15
IUPAC Name3-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCCC(CC)C1)[B-](F)(F)F
InChIInChI=1S/C10H18BF3N/c1-3-10-5-4-6-15(8-10)7-9(2)11(12,13)14/h10H,2-8H2,1H3/q-1
InChIKeyZSXSLWZXEFRWQH-UHFFFAOYSA-N
XLogP3.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide (CID 106745740) is 3-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide is C=C(CN1CCCC(CC)C1)[B-](F)(F)F.
What is the InChIKey of 3-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is ZSXSLWZXEFRWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BF3N/c1-3-10-5-4-6-15(8-10)7-9(2)11(12,13)14/h10H,2-8H2,1H3/q-1.
What are the key properties of 3-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
3-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 220.07 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylpiperidin-1-yl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106745740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).