1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid

C12H24F3NO3S — CID 175874968

IUPAC1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
SMILESCCCCCCN1CCC(C)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C11H23N.CHF3O3S/c1-3-4-5-6-8-12-9-7-11(2)10-12;2-1(3,4)8(5,6)7/h11H,3-10H2,1-2H3;(H,5,6,7)
InChIKeyZSNAZKXPQCADAC-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.30
Rot. Bonds5

About 1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid

1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid (PubChem CID 175874968) has the molecular formula C12H24F3NO3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
PubChem CID175874968
Molecular FormulaC12H24F3NO3S
Molecular Weight319.39 g/mol
Exact Mass319.14
IUPAC Name1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
SMILESCCCCCCN1CCC(C)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C11H23N.CHF3O3S/c1-3-4-5-6-8-12-9-7-11(2)10-12;2-1(3,4)8(5,6)7/h11H,3-10H2,1-2H3;(H,5,6,7)
InChIKeyZSNAZKXPQCADAC-UHFFFAOYSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
CID 171932138
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
3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)
CID 175583602
1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 173043377
3-butyl-1-pentylpiperidine;trifluoromethanesulfonic acid
CID 175874954
methanesulfonic acid;3-propyl-1-undecylpyrrolidine
CID 175583715
tricosane;trifluoromethanesulfonic acid
CID 161255361
4-butyl-1-hexylpiperidine;methanesulfonic acid
CID 175583852
methanesulfonic acid;4-propyl-1-undecylpiperidine
CID 175583605

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid?
The IUPAC name of 1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid (CID 175874968) is 1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid?
The canonical SMILES for 1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid is CCCCCCN1CCC(C)C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid?
The InChIKey is ZSNAZKXPQCADAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N.CHF3O3S/c1-3-4-5-6-8-12-9-7-11(2)10-12;2-1(3,4)8(5,6)7/h11H,3-10H2,1-2H3;(H,5,6,7).
What are the key properties of 1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid?
1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid has a molecular weight of 319.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 175874968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).