1-butyl-3-methylpyrrole;trifluoromethanesulfonic acid

C10H16F3NO3S — CID 90092690

IUPAC1-butyl-3-methylpyrrole;trifluoromethanesulfonic acid
SMILESCCCCn1ccc(C)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H15N.CHF3O3S/c1-3-4-6-10-7-5-9(2)8-10;2-1(3,4)8(5,6)7/h5,7-8H,3-4,6H2,1-2H3;(H,5,6,7)
InChIKeyZOADDBYFEKZZAY-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.99
Rot. Bonds3

About 1-butyl-3-methylpyrrole;trifluoromethanesulfonic acid

1-butyl-3-methylpyrrole;trifluoromethanesulfonic acid (PubChem CID 90092690) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 1-butyl-3-methylpyrrole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-butyl-3-methylpyrrole;trifluoromethanesulfonic acid
PubChem CID90092690
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name1-butyl-3-methylpyrrole;trifluoromethanesulfonic acid
SMILESCCCCn1ccc(C)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H15N.CHF3O3S/c1-3-4-6-10-7-5-9(2)8-10;2-1(3,4)8(5,6)7/h5,7-8H,3-4,6H2,1-2H3;(H,5,6,7)
InChIKeyZOADDBYFEKZZAY-UHFFFAOYSA-N
XLogP2.99
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.99
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-butyl-3-methylpyrrole;trifluoromethanesulfonic acid?
The IUPAC name of 1-butyl-3-methylpyrrole;trifluoromethanesulfonic acid (CID 90092690) is 1-butyl-3-methylpyrrole;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-butyl-3-methylpyrrole;trifluoromethanesulfonic acid?
The canonical SMILES for 1-butyl-3-methylpyrrole;trifluoromethanesulfonic acid is CCCCn1ccc(C)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-butyl-3-methylpyrrole;trifluoromethanesulfonic acid?
The InChIKey is ZOADDBYFEKZZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N.CHF3O3S/c1-3-4-6-10-7-5-9(2)8-10;2-1(3,4)8(5,6)7/h5,7-8H,3-4,6H2,1-2H3;(H,5,6,7).
What are the key properties of 1-butyl-3-methylpyrrole;trifluoromethanesulfonic acid?
1-butyl-3-methylpyrrole;trifluoromethanesulfonic acid has a molecular weight of 287.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylpyrrole;trifluoromethanesulfonic acid is sourced from PubChem (CID 90092690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).