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Molecule

1-Butyl-1-Methylpyrrolidinium Bis(Trifluoromethylsulfonyl)Imide

CAS: 223437-11-4 · C11H20F6N2O4S2

2D Structure

3D Structure

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Basic Information

CAS Registry Number
223437-11-4
Molecular Formula
C11H20F6N2O4S2
Molecular Mass
422.41 g/mol

Identifiers

CAS Registry Number

223437-11-4

SMILES

CCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F

InChI Key

HSLXOARVFIWOQF-UHFFFAOYSA-N

InChI

InChI=1S/C9H20N.C2F6NO4S2/c1-3-4-7-10(2)8-5-6-9-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-9H2,1-2H3;/q+1;-1

Names and Synonyms

  • 1-Butyl-1-Methylpyrrolidinium Bis(Trifluoromethylsulfonyl)Imide Systematic Name
  • Pyrrolidinium, 1-butyl-1-methyl-, salt with 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide (1:1) Synonym
  • Methanesulfonamide, 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]-, ion(1-), 1-butyl-1-methylpyrrolidinium Synonym
  • N,N-Butylmethylpyrrolidinium trifluoromethanesulfonimide Synonym
  • N,N-Butylmethylpyrrolidinium bis(trifluoromethanesulfonyl)imide Synonym
  • 1-Butyl-1-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide Synonym
  • 1-Butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide Synonym
  • N,N-Butylmethylpyrrolidinium bis(trifluoromethanesulfonyl)amide Synonym
  • N-Butyl-N-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide Synonym
  • 1-Butyl-1-methylpyrrolidinium bis(trifluoromethanesulfonyl)amide Synonym
  • N-Butyl-N-methylpyrrolidinium bis(trifluoromethane sulfone)imide Synonym
  • 1-Butyl-1-methylpyrrolidinium bistriflimide Synonym
  • 1-Butyl-1-methylpyrrolidinium N,N-bis[(trifluoromethyl)sulfonyl]amide Synonym
  • N-Butyl-N-methylpyrrolidinium bistriflimide Synonym
  • 1-Butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)amide Synonym
  • Butylmethylpyrrolidinium bis(trifluoromethylsulfonyl)imide Synonym
  • Butylmethylpyrrolidinium bis(trifluoromethanesulfonyl)imide Synonym
  • N-Methyl-N-butyl-pyrrolidinium bis(trifluoromethanesulfonyl)imide Synonym
  • N-Butyl-N-methylpyrrolidinium bis(trifluoromethansulfonyl)imide Synonym
  • N-Butyl-N-methylpyrrolidinium bis(trifluoromethanesulfonyl)amide Synonym
  • 1-Butyl-1-methylpyrrolidinium (trifluoromethanesulfonyl)imide Synonym
  • N-Methyl-N-butylpyrrolidinium bis(trifluoromethylsulfonyl)imide Synonym
  • [Bmpyrr][NTf2] Synonym
  • PYR14-TFSI Synonym
  • N-Butyl-N-methylpyrrolidinium bis(fluoromethanesulfonyl)imide Synonym
  • B 2851 Synonym
  • [c4Mpyr][tf2N] Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 422.41 g/mol CAS Common Chemistry
422.413 g/mol RDKit
422.399 g/mol chempirical lib
Density 1.40 g/cm³ CAS Common Chemistry
1.40 g/cm3 @ 25 °C CAS Common Chemistry
Canonical SMILES O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.CCCC[N+]1(C)CCCC1 CAS Common Chemistry
InChI InChI=1S/C9H20N.C2F6NO4S2/c1-3-4-7-10(2)8-5-6-9-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-9H2,1-2H3;/q+1;-1 CAS Common Chemistry
InChI Key InChIKey=HSLXOARVFIWOQF-UHFFFAOYSA-N CAS Common Chemistry
Melting Point -15 °C CAS Common Chemistry
Name 1-Butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide CAS Common Chemistry
Heavy Atom Count 25 RDKit
Hydrogen Bond Acceptors 4 RDKit
Hydrogen Bond Donors 0 RDKit
Rotatable Bonds 5 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 82.38 Ų RDKit
LogP 3.0862000000000016 RDKit
3.0862 RDKit
Molar Refractivity 78.23600000000003 cm³/mol RDKit
Ring Count 1 RDKit
Formal Charge 0 RDKit
Fraction Csp3 1.0 RDKit
Exact Mass 422.07686844 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 422.41 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.

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