3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid

C14H28F3NO3S — CID 175849480

IUPAC3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid
SMILESCCCCCCCN1CCC(CC)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C13H27N.CHF3O3S/c1-3-5-6-7-8-10-14-11-9-13(4-2)12-14;2-1(3,4)8(5,6)7/h13H,3-12H2,1-2H3;(H,5,6,7)
InChIKeyWHPQRWXDMPZTDN-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.08
Rot. Bonds7

About 3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid

3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid (PubChem CID 175849480) has the molecular formula C14H28F3NO3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid
PubChem CID175849480
Molecular FormulaC14H28F3NO3S
Molecular Weight347.44 g/mol
Exact Mass347.17
IUPAC Name3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid
SMILESCCCCCCCN1CCC(CC)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C13H27N.CHF3O3S/c1-3-5-6-7-8-10-14-11-9-13(4-2)12-14;2-1(3,4)8(5,6)7/h13H,3-12H2,1-2H3;(H,5,6,7)
InChIKeyWHPQRWXDMPZTDN-UHFFFAOYSA-N
XLogP4.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.08
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-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)
CID 175583602
3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 175584167
1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
CID 175874968
3-butyl-1-pentylpiperidine;trifluoromethanesulfonic acid
CID 175874954
methanesulfonic acid;3-propyl-1-undecylpyrrolidine
CID 175583715
1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 173043377
3-ethyl-1-heptylpiperidine
CID 171569576
1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
CID 171932138
methanesulfonic acid;4-propyl-1-undecylpiperidine
CID 175583605
4-butyl-1-undecylpiperidine;methanesulfonic acid
CID 175583862
4-butyl-1-hexylpiperidine;methanesulfonic acid
CID 175583852
6-(3-ethylpyrrolidin-1-yl)hexan-1-ol
CID 103748114

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid?
The IUPAC name of 3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid (CID 175849480) is 3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid?
The canonical SMILES for 3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid is CCCCCCCN1CCC(CC)C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid?
The InChIKey is WHPQRWXDMPZTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N.CHF3O3S/c1-3-5-6-7-8-10-14-11-9-13(4-2)12-14;2-1(3,4)8(5,6)7/h13H,3-12H2,1-2H3;(H,5,6,7).
What are the key properties of 3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid?
3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid has a molecular weight of 347.44 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 175849480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).