1-methylpiperidin-4-one;trifluoromethanesulfonic acid

C7H12F3NO4S — CID 155024108

IUPAC1-methylpiperidin-4-one;trifluoromethanesulfonic acid
SMILESCN1CCC(=O)CC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H11NO.CHF3O3S/c1-7-4-2-6(8)3-5-7;2-1(3,4)8(5,6)7/h2-5H2,1H3;(H,5,6,7)
InChIKeyQZBZDJXWUZYBTK-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.68
Rot. Bonds

About 1-methylpiperidin-4-one;trifluoromethanesulfonic acid

1-methylpiperidin-4-one;trifluoromethanesulfonic acid (PubChem CID 155024108) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is 1-methylpiperidin-4-one;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-methylpiperidin-4-one;trifluoromethanesulfonic acid
PubChem CID155024108
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name1-methylpiperidin-4-one;trifluoromethanesulfonic acid
SMILESCN1CCC(=O)CC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H11NO.CHF3O3S/c1-7-4-2-6(8)3-5-7;2-1(3,4)8(5,6)7/h2-5H2,1H3;(H,5,6,7)
InChIKeyQZBZDJXWUZYBTK-UHFFFAOYSA-N
XLogP0.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylpiperidin-4-one;trifluoromethanesulfonic acid?
The IUPAC name of 1-methylpiperidin-4-one;trifluoromethanesulfonic acid (CID 155024108) is 1-methylpiperidin-4-one;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-methylpiperidin-4-one;trifluoromethanesulfonic acid?
The canonical SMILES for 1-methylpiperidin-4-one;trifluoromethanesulfonic acid is CN1CCC(=O)CC1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-methylpiperidin-4-one;trifluoromethanesulfonic acid?
The InChIKey is QZBZDJXWUZYBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.CHF3O3S/c1-7-4-2-6(8)3-5-7;2-1(3,4)8(5,6)7/h2-5H2,1H3;(H,5,6,7).
What are the key properties of 1-methylpiperidin-4-one;trifluoromethanesulfonic acid?
1-methylpiperidin-4-one;trifluoromethanesulfonic acid has a molecular weight of 263.24 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperidin-4-one;trifluoromethanesulfonic acid is sourced from PubChem (CID 155024108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).