1-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid

C9H17F4NO3S — CID 162622040

IUPAC1-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid
SMILESCC1CC(C)N(F)C(C)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H16FN.CHF3O3S/c1-6-4-7(2)10(9)8(3)5-6;2-1(3,4)8(5,6)7/h6-8H,4-5H2,1-3H3;(H,5,6,7)
InChIKeyYIPUFFQRUFRAOD-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.77
Rot. Bonds

About 1-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid

1-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid (PubChem CID 162622040) has the molecular formula C9H17F4NO3S and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid
PubChem CID162622040
Molecular FormulaC9H17F4NO3S
Molecular Weight295.30 g/mol
Exact Mass295.09
IUPAC Name1-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid
SMILESCC1CC(C)N(F)C(C)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H16FN.CHF3O3S/c1-6-4-7(2)10(9)8(3)5-6;2-1(3,4)8(5,6)7/h6-8H,4-5H2,1-3H3;(H,5,6,7)
InChIKeyYIPUFFQRUFRAOD-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'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-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid?
The IUPAC name of 1-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid (CID 162622040) is 1-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid?
The canonical SMILES for 1-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid is CC1CC(C)N(F)C(C)C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid?
The InChIKey is YIPUFFQRUFRAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FN.CHF3O3S/c1-6-4-7(2)10(9)8(3)5-6;2-1(3,4)8(5,6)7/h6-8H,4-5H2,1-3H3;(H,5,6,7).
What are the key properties of 1-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid?
1-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid has a molecular weight of 295.30 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,4,6-trimethylpiperidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 162622040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).