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

C10H16F3NO4S — CID 18365315

IUPAC[1-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
SMILESCC(C)(C)ON1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO4S/c1-9(2,3)18-14-6-4-8(5-7-14)17-19(15,16)10(11,12)13/h4H,5-7H2,1-3H3
InChIKeyLHRCYSZUTIRLKS-UHFFFAOYSA-N
MW303.30 g/mol
LogP2.17
Rot. Bonds3

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

[1-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 18365315) has the molecular formula C10H16F3NO4S and a molecular weight of 303.30 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
PubChem CID18365315
Molecular FormulaC10H16F3NO4S
Molecular Weight303.30 g/mol
Exact Mass303.08
IUPAC Name[1-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
SMILESCC(C)(C)ON1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO4S/c1-9(2,3)18-14-6-4-8(5-7-14)17-19(15,16)10(11,12)13/h4H,5-7H2,1-3H3
InChIKeyLHRCYSZUTIRLKS-UHFFFAOYSA-N
XLogP2.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.17
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-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (CID 18365315) is [1-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is CC(C)(C)ON1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The InChIKey is LHRCYSZUTIRLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4S/c1-9(2,3)18-14-6-4-8(5-7-14)17-19(15,16)10(11,12)13/h4H,5-7H2,1-3H3.
What are the key properties of [1-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
[1-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 303.30 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18365315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).