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

C8H12F3NO3S — CID 90413599

IUPAC(1-ethyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCCN1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO3S/c1-2-12-5-3-7(4-6-12)15-16(13,14)8(9,10)11/h3H,2,4-6H2,1H3
InChIKeyINPRFYINZRGWQZ-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.46
Rot. Bonds3

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

(1-ethyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 90413599) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is (1-ethyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-ethyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
PubChem CID90413599
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Name(1-ethyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCCN1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO3S/c1-2-12-5-3-7(4-6-12)15-16(13,14)8(9,10)11/h3H,2,4-6H2,1H3
InChIKeyINPRFYINZRGWQZ-UHFFFAOYSA-N
XLogP1.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.46
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-ethyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-ethyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (CID 90413599) is (1-ethyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-ethyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-ethyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is CCN1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (1-ethyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is INPRFYINZRGWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c1-2-12-5-3-7(4-6-12)15-16(13,14)8(9,10)11/h3H,2,4-6H2,1H3.
What are the key properties of (1-ethyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
(1-ethyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 259.25 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 90413599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).