(1-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide

C6H13BF3N — CID 102079763

IUPAC(1-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide
SMILESCC[N+]1([B-](F)(F)F)CCCC1
InChIInChI=1S/C6H13BF3N/c1-2-11(7(8,9)10)5-3-4-6-11/h2-6H2,1H3
InChIKeyPRWABGJGNWFNEB-UHFFFAOYSA-N
MW166.98 g/mol
LogP1.96
Rot. Bonds2

About (1-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide

(1-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide (PubChem CID 102079763) has the molecular formula C6H13BF3N and a molecular weight of 166.98 g/mol. Its IUPAC name is (1-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide.

Molecular Properties

Compound Name(1-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide
PubChem CID102079763
Molecular FormulaC6H13BF3N
Molecular Weight166.98 g/mol
Exact Mass167.11
IUPAC Name(1-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide
SMILESCC[N+]1([B-](F)(F)F)CCCC1
InChIInChI=1S/C6H13BF3N/c1-2-11(7(8,9)10)5-3-4-6-11/h2-6H2,1H3
InChIKeyPRWABGJGNWFNEB-UHFFFAOYSA-N
XLogP1.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.98
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide?
The IUPAC name of (1-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide (CID 102079763) is (1-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide.
What is the SMILES notation for (1-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide?
The canonical SMILES for (1-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide is CC[N+]1([B-](F)(F)F)CCCC1.
What is the InChIKey of (1-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide?
The InChIKey is PRWABGJGNWFNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BF3N/c1-2-11(7(8,9)10)5-3-4-6-11/h2-6H2,1H3.
What are the key properties of (1-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide?
(1-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide has a molecular weight of 166.98 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrrolidin-1-ium-1-yl)-trifluoroboranuide is sourced from PubChem (CID 102079763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).