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

C8H12F3NO3S — CID 139435674

IUPAC[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
SMILESC[C@H]1C=C(OS(=O)(=O)C(F)(F)F)CCN1C
InChIInChI=1S/C8H12F3NO3S/c1-6-5-7(3-4-12(6)2)15-16(13,14)8(9,10)11/h5-6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyGOFILTQGFFHKQC-LURJTMIESA-N
MW259.25 g/mol
LogP1.46
Rot. Bonds2

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

[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 139435674) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is [(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
PubChem CID139435674
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Name[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
SMILESC[C@H]1C=C(OS(=O)(=O)C(F)(F)F)CCN1C
InChIInChI=1S/C8H12F3NO3S/c1-6-5-7(3-4-12(6)2)15-16(13,14)8(9,10)11/h5-6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyGOFILTQGFFHKQC-LURJTMIESA-N
XLogP1.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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'}

Analyze [(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (CID 139435674) is [(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is C[C@H]1C=C(OS(=O)(=O)C(F)(F)F)CCN1C.
What is the InChIKey of [(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The InChIKey is GOFILTQGFFHKQC-LURJTMIESA-N. The full InChI is InChI=1S/C8H12F3NO3S/c1-6-5-7(3-4-12(6)2)15-16(13,14)8(9,10)11/h5-6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of [(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 259.25 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139435674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).