piperidin-4-one;trifluoromethanesulfonic acid

C6H10F3NO4S — CID 155024125

IUPACpiperidin-4-one;trifluoromethanesulfonic acid
SMILESO=C1CCNCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H9NO.CHF3O3S/c7-5-1-3-6-4-2-5;2-1(3,4)8(5,6)7/h6H,1-4H2;(H,5,6,7)
InChIKeyBSUHVRBGTBPCOZ-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.33
Rot. Bonds

About piperidin-4-one;trifluoromethanesulfonic acid

piperidin-4-one;trifluoromethanesulfonic acid (PubChem CID 155024125) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is piperidin-4-one;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namepiperidin-4-one;trifluoromethanesulfonic acid
PubChem CID155024125
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Namepiperidin-4-one;trifluoromethanesulfonic acid
SMILESO=C1CCNCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H9NO.CHF3O3S/c7-5-1-3-6-4-2-5;2-1(3,4)8(5,6)7/h6H,1-4H2;(H,5,6,7)
InChIKeyBSUHVRBGTBPCOZ-UHFFFAOYSA-N
XLogP0.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze piperidin-4-one;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of piperidin-4-one;trifluoromethanesulfonic acid?
The IUPAC name of piperidin-4-one;trifluoromethanesulfonic acid (CID 155024125) is piperidin-4-one;trifluoromethanesulfonic acid.
What is the SMILES notation for piperidin-4-one;trifluoromethanesulfonic acid?
The canonical SMILES for piperidin-4-one;trifluoromethanesulfonic acid is O=C1CCNCC1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of piperidin-4-one;trifluoromethanesulfonic acid?
The InChIKey is BSUHVRBGTBPCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.CHF3O3S/c7-5-1-3-6-4-2-5;2-1(3,4)8(5,6)7/h6H,1-4H2;(H,5,6,7).
What are the key properties of piperidin-4-one;trifluoromethanesulfonic acid?
piperidin-4-one;trifluoromethanesulfonic acid has a molecular weight of 249.21 g/mol, XLogP of 0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-one;trifluoromethanesulfonic acid is sourced from PubChem (CID 155024125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).