3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid

C13H26F3NO3S — CID 175583455

IUPAC3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid
SMILESCCCCCCN1CCC(CC)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H25N.CHF3O3S/c1-3-5-6-7-9-13-10-8-12(4-2)11-13;2-1(3,4)8(5,6)7/h12H,3-11H2,1-2H3;(H,5,6,7)
InChIKeyXEONGGMVSYGXJO-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.69
Rot. Bonds6

About 3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid

3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid (PubChem CID 175583455) has the molecular formula C13H26F3NO3S and a molecular weight of 333.42 g/mol. Its IUPAC name is 3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid
PubChem CID175583455
Molecular FormulaC13H26F3NO3S
Molecular Weight333.42 g/mol
Exact Mass333.16
IUPAC Name3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid
SMILESCCCCCCN1CCC(CC)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H25N.CHF3O3S/c1-3-5-6-7-9-13-10-8-12(4-2)11-13;2-1(3,4)8(5,6)7/h12H,3-11H2,1-2H3;(H,5,6,7)
InChIKeyXEONGGMVSYGXJO-UHFFFAOYSA-N
XLogP3.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid?
The IUPAC name of 3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid (CID 175583455) is 3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid?
The canonical SMILES for 3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid is CCCCCCN1CCC(CC)C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid?
The InChIKey is XEONGGMVSYGXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.CHF3O3S/c1-3-5-6-7-9-13-10-8-12(4-2)11-13;2-1(3,4)8(5,6)7/h12H,3-11H2,1-2H3;(H,5,6,7).
What are the key properties of 3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid?
3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid has a molecular weight of 333.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 175583455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).