3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid

C17H34F3NO3S — CID 175584167

IUPAC3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid
SMILESCCCCCCCCN1CCC(CCCC)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H33N.CHF3O3S/c1-3-5-7-8-9-10-13-17-14-12-16(15-17)11-6-4-2;2-1(3,4)8(5,6)7/h16H,3-15H2,1-2H3;(H,5,6,7)
InChIKeyLZNFIDMMDDCXMX-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.25
Rot. Bonds10

About 3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid

3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid (PubChem CID 175584167) has the molecular formula C17H34F3NO3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid
PubChem CID175584167
Molecular FormulaC17H34F3NO3S
Molecular Weight389.52 g/mol
Exact Mass389.22
IUPAC Name3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid
SMILESCCCCCCCCN1CCC(CCCC)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H33N.CHF3O3S/c1-3-5-7-8-9-10-13-17-14-12-16(15-17)11-6-4-2;2-1(3,4)8(5,6)7/h16H,3-15H2,1-2H3;(H,5,6,7)
InChIKeyLZNFIDMMDDCXMX-UHFFFAOYSA-N
XLogP5.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.25
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

3-butyl-1-pentylpiperidine;trifluoromethanesulfonic acid
CID 175874954
3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)
CID 175583602
3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid
CID 175849480
3-butyl-1-hexylpyrrolidine
CID 171570679
methanesulfonic acid;3-propyl-1-undecylpyrrolidine
CID 175583715
4-butyl-1-undecylpiperidine;methanesulfonic acid
CID 175583862
4-butyl-1-hexylpiperidine;methanesulfonic acid
CID 175583852
3-butyl-1-dodecylpyrrolidine;hydrofluoride
CID 175874831
1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
CID 175874968
3-butyl-1-dodecylpiperidine
CID 171569666
4-butyl-1-octylpiperidine
CID 171570418
methanesulfonic acid;4-propyl-1-undecylpiperidine
CID 175583605

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid?
The IUPAC name of 3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid (CID 175584167) is 3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid?
The canonical SMILES for 3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid is CCCCCCCCN1CCC(CCCC)C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid?
The InChIKey is LZNFIDMMDDCXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N.CHF3O3S/c1-3-5-7-8-9-10-13-17-14-12-16(15-17)11-6-4-2;2-1(3,4)8(5,6)7/h16H,3-15H2,1-2H3;(H,5,6,7).
What are the key properties of 3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid?
3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid has a molecular weight of 389.52 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 175584167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).