1,3-dibutylpyrrole;trifluoromethanesulfonic acid

C13H22F3NO3S — CID 175875115

IUPAC1,3-dibutylpyrrole;trifluoromethanesulfonic acid
SMILESCCCCc1ccn(CCCC)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H21N.CHF3O3S/c1-3-5-7-12-8-10-13(11-12)9-6-4-2;2-1(3,4)8(5,6)7/h8,10-11H,3-7,9H2,1-2H3;(H,5,6,7)
InChIKeyVJFIGSCFPJZYKF-UHFFFAOYSA-N
MW329.38 g/mol
LogP4.02
Rot. Bonds6

About 1,3-dibutylpyrrole;trifluoromethanesulfonic acid

1,3-dibutylpyrrole;trifluoromethanesulfonic acid (PubChem CID 175875115) has the molecular formula C13H22F3NO3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1,3-dibutylpyrrole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1,3-dibutylpyrrole;trifluoromethanesulfonic acid
PubChem CID175875115
Molecular FormulaC13H22F3NO3S
Molecular Weight329.38 g/mol
Exact Mass329.13
IUPAC Name1,3-dibutylpyrrole;trifluoromethanesulfonic acid
SMILESCCCCc1ccn(CCCC)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H21N.CHF3O3S/c1-3-5-7-12-8-10-13(11-12)9-6-4-2;2-1(3,4)8(5,6)7/h8,10-11H,3-7,9H2,1-2H3;(H,5,6,7)
InChIKeyVJFIGSCFPJZYKF-UHFFFAOYSA-N
XLogP4.02
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutylpyrrole;trifluoromethanesulfonic acid?
The IUPAC name of 1,3-dibutylpyrrole;trifluoromethanesulfonic acid (CID 175875115) is 1,3-dibutylpyrrole;trifluoromethanesulfonic acid.
What is the SMILES notation for 1,3-dibutylpyrrole;trifluoromethanesulfonic acid?
The canonical SMILES for 1,3-dibutylpyrrole;trifluoromethanesulfonic acid is CCCCc1ccn(CCCC)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1,3-dibutylpyrrole;trifluoromethanesulfonic acid?
The InChIKey is VJFIGSCFPJZYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N.CHF3O3S/c1-3-5-7-12-8-10-13(11-12)9-6-4-2;2-1(3,4)8(5,6)7/h8,10-11H,3-7,9H2,1-2H3;(H,5,6,7).
What are the key properties of 1,3-dibutylpyrrole;trifluoromethanesulfonic acid?
1,3-dibutylpyrrole;trifluoromethanesulfonic acid has a molecular weight of 329.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutylpyrrole;trifluoromethanesulfonic acid is sourced from PubChem (CID 175875115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).