(1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate

C8H10F3NO4S — CID 59326820

IUPAC(1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H10F3NO4S/c1-6(13)12-4-2-7(3-5-12)16-17(14,15)8(9,10)11/h2H,3-5H2,1H3
InChIKeyBYEAHGWBWJOBKR-UHFFFAOYSA-N
MW273.23 g/mol
LogP0.99
Rot. Bonds2

About (1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate

(1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 59326820) has the molecular formula C8H10F3NO4S and a molecular weight of 273.23 g/mol. Its IUPAC name is (1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
PubChem CID59326820
Molecular FormulaC8H10F3NO4S
Molecular Weight273.23 g/mol
Exact Mass273.03
IUPAC Name(1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H10F3NO4S/c1-6(13)12-4-2-7(3-5-12)16-17(14,15)8(9,10)11/h2H,3-5H2,1H3
InChIKeyBYEAHGWBWJOBKR-UHFFFAOYSA-N
XLogP0.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (CID 59326820) is (1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is CC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is BYEAHGWBWJOBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO4S/c1-6(13)12-4-2-7(3-5-12)16-17(14,15)8(9,10)11/h2H,3-5H2,1H3.
What are the key properties of (1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
(1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 273.23 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59326820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).