2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid

C13H26F3NO3S — CID 175583880

IUPAC2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid
SMILESCCCCCCN1CCCC1CC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H25N.CHF3O3S/c1-3-5-6-7-10-13-11-8-9-12(13)4-2;2-1(3,4)8(5,6)7/h12H,3-11H2,1-2H3;(H,5,6,7)
InChIKeyYBINMPUHEJEHOV-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.84
Rot. Bonds6

About 2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid

2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid (PubChem CID 175583880) has the molecular formula C13H26F3NO3S and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid
PubChem CID175583880
Molecular FormulaC13H26F3NO3S
Molecular Weight333.42 g/mol
Exact Mass333.16
IUPAC Name2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid
SMILESCCCCCCN1CCCC1CC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H25N.CHF3O3S/c1-3-5-6-7-10-13-11-8-9-12(13)4-2;2-1(3,4)8(5,6)7/h12H,3-11H2,1-2H3;(H,5,6,7)
InChIKeyYBINMPUHEJEHOV-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
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'}

Analyze 2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-1-pentylpyrrolidine;methanesulfonic acid
CID 175584157
1-decyl-2-propylpiperidine;trifluoromethanesulfonic acid
CID 175874740
2-ethyl-1-undecylpyrrolidine
CID 171569857
1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid
CID 175849542
1-dodecyl-2-ethylpiperidine
CID 171569899
2-butyl-1-dodecylpyrrolidine;methanesulfonic acid
CID 175583822
[(2R)-1-heptylpyrrolidin-2-yl]methanol
CID 64982587
[(2S)-1-decylpyrrolidin-2-yl]methanol
CID 79003239
(1-dodecylpyrrolidin-2-yl)methanol
CID 63468146
2-ethyl-1-nonylpiperidine;hydrofluoride
CID 175849535
1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 173043377
acetic acid;1-butyl-2-ethylpiperidine
CID 175583343

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid?
The IUPAC name of 2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid (CID 175583880) is 2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid?
The canonical SMILES for 2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid is CCCCCCN1CCCC1CC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid?
The InChIKey is YBINMPUHEJEHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.CHF3O3S/c1-3-5-6-7-10-13-11-8-9-12(13)4-2;2-1(3,4)8(5,6)7/h12H,3-11H2,1-2H3;(H,5,6,7).
What are the key properties of 2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid?
2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid has a molecular weight of 333.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 175583880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).