1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid

C10H20F3NO3S — CID 171932138

IUPAC1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
SMILESCCCCN1CCC(C)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H19N.CHF3O3S/c1-3-4-6-10-7-5-9(2)8-10;2-1(3,4)8(5,6)7/h9H,3-8H2,1-2H3;(H,5,6,7)
InChIKeyRABYGXASEJKASI-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.52
Rot. Bonds3

About 1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid

1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid (PubChem CID 171932138) has the molecular formula C10H20F3NO3S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
PubChem CID171932138
Molecular FormulaC10H20F3NO3S
Molecular Weight291.34 g/mol
Exact Mass291.11
IUPAC Name1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
SMILESCCCCN1CCC(C)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H19N.CHF3O3S/c1-3-4-6-10-7-5-9(2)8-10;2-1(3,4)8(5,6)7/h9H,3-8H2,1-2H3;(H,5,6,7)
InChIKeyRABYGXASEJKASI-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 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 ≤ 52.52
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

1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
CID 175874968
3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid
CID 175849480
1-heptyl-3-methylpiperidine;methanesulfonic acid
CID 175583555
3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 175584167
1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 172841939
1-butyl-3-methylpiperidine;ethane
CID 143349503
3-butyl-1-pentylpiperidine;trifluoromethanesulfonic acid
CID 175874954
3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)
CID 175583602
1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 173043377
1-butyl-3-propylpyrrolidine;methanesulfonic acid
CID 175583831
acetic acid;3-methyl-1-propylpyrrolidine
CID 175874786
methanesulfonic acid;4-methyl-1-propylpiperidine
CID 175583558

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid?
The IUPAC name of 1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid (CID 171932138) is 1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid?
The canonical SMILES for 1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid is CCCCN1CCC(C)C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid?
The InChIKey is RABYGXASEJKASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.CHF3O3S/c1-3-4-6-10-7-5-9(2)8-10;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-3-methylpyrrolidine;trifluoromethanesulfonic acid?
1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid has a molecular weight of 291.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 171932138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).