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

C8H9F6NO3S — CID 89078468

IUPAC[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCN(CC(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C8H9F6NO3S/c9-7(10,11)5-15-3-1-6(2-4-15)18-19(16,17)8(12,13)14/h1H,2-5H2
InChIKeyAWJXGLBXFYXILO-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.00
Rot. Bonds3

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

[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 89078468) has the molecular formula C8H9F6NO3S and a molecular weight of 313.22 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
PubChem CID89078468
Molecular FormulaC8H9F6NO3S
Molecular Weight313.22 g/mol
Exact Mass313.02
IUPAC Name[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCN(CC(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C8H9F6NO3S/c9-7(10,11)5-15-3-1-6(2-4-15)18-19(16,17)8(12,13)14/h1H,2-5H2
InChIKeyAWJXGLBXFYXILO-UHFFFAOYSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.00
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-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (CID 89078468) is [1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is O=S(=O)(OC1=CCN(CC(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The InChIKey is AWJXGLBXFYXILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6NO3S/c9-7(10,11)5-15-3-1-6(2-4-15)18-19(16,17)8(12,13)14/h1H,2-5H2.
What are the key properties of [1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 313.22 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89078468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).