2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid

C15H24F3NO3S — CID 12572165

IUPAC2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid
SMILESCc1cc(C(C)(C)C)nc(C(C)(C)C)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H23N.CHF3O3S/c1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;2-1(3,4)8(5,6)7/h8-9H,1-7H3;(H,5,6,7)
InChIKeyRDDZLWVDJUSZAZ-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.38
Rot. Bonds

About 2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid

2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid (PubChem CID 12572165) has the molecular formula C15H24F3NO3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid
PubChem CID12572165
Molecular FormulaC15H24F3NO3S
Molecular Weight355.42 g/mol
Exact Mass355.14
IUPAC Name2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid
SMILESCc1cc(C(C)(C)C)nc(C(C)(C)C)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H23N.CHF3O3S/c1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;2-1(3,4)8(5,6)7/h8-9H,1-7H3;(H,5,6,7)
InChIKeyRDDZLWVDJUSZAZ-UHFFFAOYSA-N
XLogP4.38
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.38
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 2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid?
The IUPAC name of 2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid (CID 12572165) is 2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid.
What is the SMILES notation for 2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid?
The canonical SMILES for 2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid is Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid?
The InChIKey is RDDZLWVDJUSZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N.CHF3O3S/c1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;2-1(3,4)8(5,6)7/h8-9H,1-7H3;(H,5,6,7).
What are the key properties of 2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid?
2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid has a molecular weight of 355.42 g/mol, XLogP of 4.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-methylpyridine;trifluoromethanesulfonic acid is sourced from PubChem (CID 12572165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).