1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide

C9H18BF6NO — CID 87204716

IUPAC1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide
SMILESCOCC[N+]1(C)CCCC1.F[B-](F)(F)C(F)(F)F
InChIInChI=1S/C8H18NO.CBF6/c1-9(7-8-10-2)5-3-4-6-9;3-1(4,5)2(6,7)8/h3-8H2,1-2H3;/q+1;-1
InChIKeyBPHHBJSPBVWPPC-UHFFFAOYSA-N
MW281.05 g/mol
LogP2.81
Rot. Bonds3

About 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide

1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide (PubChem CID 87204716) has the molecular formula C9H18BF6NO and a molecular weight of 281.05 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide
PubChem CID87204716
Molecular FormulaC9H18BF6NO
Molecular Weight281.05 g/mol
Exact Mass281.14
IUPAC Name1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide
SMILESCOCC[N+]1(C)CCCC1.F[B-](F)(F)C(F)(F)F
InChIInChI=1S/C8H18NO.CBF6/c1-9(7-8-10-2)5-3-4-6-9;3-1(4,5)2(6,7)8/h3-8H2,1-2H3;/q+1;-1
InChIKeyBPHHBJSPBVWPPC-UHFFFAOYSA-N
XLogP2.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.05
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide?
The IUPAC name of 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide (CID 87204716) is 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide.
What is the SMILES notation for 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide?
The canonical SMILES for 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide is COCC[N+]1(C)CCCC1.F[B-](F)(F)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide?
The InChIKey is BPHHBJSPBVWPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO.CBF6/c1-9(7-8-10-2)5-3-4-6-9;3-1(4,5)2(6,7)8/h3-8H2,1-2H3;/q+1;-1.
What are the key properties of 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide?
1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide has a molecular weight of 281.05 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide is sourced from PubChem (CID 87204716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).