1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate

C10H20F3NO3S — CID 87653493

IUPAC1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCC[NH+]1CCCC1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H19N.CHF3O3S/c1-3-4-7-10-8-5-6-9(10)2;2-1(3,4)8(5,6)7/h9H,3-8H2,1-2H3;(H,5,6,7)
InChIKeyWLYUBSMCVOAWFR-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.91
Rot. Bonds3

About 1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate

1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 87653493) has the molecular formula C10H20F3NO3S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID87653493
Molecular FormulaC10H20F3NO3S
Molecular Weight291.34 g/mol
Exact Mass291.11
IUPAC Name1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCC[NH+]1CCCC1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H19N.CHF3O3S/c1-3-4-7-10-8-5-6-9(10)2;2-1(3,4)8(5,6)7/h9H,3-8H2,1-2H3;(H,5,6,7)
InChIKeyWLYUBSMCVOAWFR-UHFFFAOYSA-N
XLogP0.91
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Methylpyrrolidinium trifluoromethanesulfonate
CID 87178006
1-Butyl-2-methyl pyrrolidinium bis(trifluoromethylsulfonyl)imide
CID 129891607
(1-Ethylpyrrolidin-2-yl)methanaminium triflate
CID 138392302
Cyclohexyl(dimethyl)azanium;trifluoromethanesulfonate
CID 19913529
1-Pentylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87130804
1-Octylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87256809
2-Methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87457546
1-Butyl-3-methylpyrrolidinium trifluoromethanesulfonate
CID 87750456
1-Hexylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 118062449
1-Butylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 118062451
1-Heptylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 118435322
3-Methyl-1-propan-2-ylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 140075476

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate (CID 87653493) is 1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate is CCCC[NH+]1CCCC1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is WLYUBSMCVOAWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.CHF3O3S/c1-3-4-7-10-8-5-6-9(10)2;2-1(3,4)8(5,6)7/h9H,3-8H2,1-2H3;(H,5,6,7).
What are the key properties of 1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate?
1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 291.34 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87653493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).