[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate

C8H7F6NO4S — CID 87540910

IUPAC[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
SMILESO=C(N1CC=C(OS(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C8H7F6NO4S/c9-7(10,11)6(16)15-3-1-5(2-4-15)19-20(17,18)8(12,13)14/h1H,2-4H2
InChIKeyYZMFXBKPUMXFFK-UHFFFAOYSA-N
MW327.20 g/mol
LogP1.53
Rot. Bonds2

About [1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate

[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 87540910) has the molecular formula C8H7F6NO4S and a molecular weight of 327.20 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
PubChem CID87540910
Molecular FormulaC8H7F6NO4S
Molecular Weight327.20 g/mol
Exact Mass327.00
IUPAC Name[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
SMILESO=C(N1CC=C(OS(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C8H7F6NO4S/c9-7(10,11)6(16)15-3-1-5(2-4-15)19-20(17,18)8(12,13)14/h1H,2-4H2
InChIKeyYZMFXBKPUMXFFK-UHFFFAOYSA-N
XLogP1.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 51.53
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-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (CID 87540910) is [1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is O=C(N1CC=C(OS(=O)(=O)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The InChIKey is YZMFXBKPUMXFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F6NO4S/c9-7(10,11)6(16)15-3-1-5(2-4-15)19-20(17,18)8(12,13)14/h1H,2-4H2.
What are the key properties of [1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
[1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 327.20 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87540910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).