1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid

C13H26F3NO3S — CID 175849542

IUPAC1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid
SMILESCCCCC1CCCN1CCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H25N.CHF3O3S/c1-3-5-8-12-9-7-11-13(12)10-6-4-2;2-1(3,4)8(5,6)7/h12H,3-11H2,1-2H3;(H,5,6,7)
InChIKeyPBIMUIAUMGXVJU-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.84
Rot. Bonds6

About 1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid

1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid (PubChem CID 175849542) has the molecular formula C13H26F3NO3S and a molecular weight of 333.42 g/mol. Its IUPAC name is 1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid
PubChem CID175849542
Molecular FormulaC13H26F3NO3S
Molecular Weight333.42 g/mol
Exact Mass333.16
IUPAC Name1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid
SMILESCCCCC1CCCN1CCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H25N.CHF3O3S/c1-3-5-8-12-9-7-11-13(12)10-6-4-2;2-1(3,4)8(5,6)7/h12H,3-11H2,1-2H3;(H,5,6,7)
InChIKeyPBIMUIAUMGXVJU-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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-decyl-2-propylpiperidine;trifluoromethanesulfonic acid
CID 175874740
2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid
CID 175583880
2-butyl-1-dodecylpyrrolidine;methanesulfonic acid
CID 175583822
2-ethyl-1-pentylpyrrolidine;methanesulfonic acid
CID 175584157
2-butyl-1-dodecylpyrrolidine;formonitrile
CID 175874902
2-butyl-1-hexylpiperidine
CID 171569565
3-butyl-1-pentylpiperidine;trifluoromethanesulfonic acid
CID 175874954
2-(1-pentylpyrrolidin-2-yl)ethanol
CID 117028513
2-butyl-1-hexylpiperidine;hydrofluoride
CID 175874869
bis[2-(1-butylpiperidin-2-yl)ethyl] carbonate
CID 57049315
3-(1-pentylpyrrolidin-2-yl)propan-1-amine
CID 63762476
1-decyl-2-propylpyrrolidine;hydrochloride
CID 175874875

Frequently Asked Questions

What is the IUPAC name of 1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid?
The IUPAC name of 1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid (CID 175849542) is 1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid.
What is the SMILES notation for 1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid?
The canonical SMILES for 1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid is CCCCC1CCCN1CCCC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid?
The InChIKey is PBIMUIAUMGXVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.CHF3O3S/c1-3-5-8-12-9-7-11-13(12)10-6-4-2;2-1(3,4)8(5,6)7/h12H,3-11H2,1-2H3;(H,5,6,7).
What are the key properties of 1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid?
1,2-dibutylpyrrolidine;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 1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 175849542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).