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

C7H10F3NO4S — CID 87457655

IUPAC(1-methoxy-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCON1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H10F3NO4S/c1-14-11-4-2-6(3-5-11)15-16(12,13)7(8,9)10/h2H,3-5H2,1H3
InChIKeyUKVHGOODDMJJFN-UHFFFAOYSA-N
MW261.22 g/mol
LogP1.00
Rot. Bonds3

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

(1-methoxy-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 87457655) has the molecular formula C7H10F3NO4S and a molecular weight of 261.22 g/mol. Its IUPAC name is (1-methoxy-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methoxy-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
PubChem CID87457655
Molecular FormulaC7H10F3NO4S
Molecular Weight261.22 g/mol
Exact Mass261.03
IUPAC Name(1-methoxy-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCON1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H10F3NO4S/c1-14-11-4-2-6(3-5-11)15-16(12,13)7(8,9)10/h2H,3-5H2,1H3
InChIKeyUKVHGOODDMJJFN-UHFFFAOYSA-N
XLogP1.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-methoxy-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (CID 87457655) is (1-methoxy-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methoxy-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-methoxy-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is CON1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (1-methoxy-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is UKVHGOODDMJJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO4S/c1-14-11-4-2-6(3-5-11)15-16(12,13)7(8,9)10/h2H,3-5H2,1H3.
What are the key properties of (1-methoxy-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
(1-methoxy-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 261.22 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87457655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).