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

C7H10F3NO3S — CID 175991211

IUPAC(1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILES[2H]N1CCC(OS(=O)(=O)C(F)(F)F)=CC1C
InChIInChI=1S/C7H10F3NO3S/c1-5-4-6(2-3-11-5)14-15(12,13)7(8,9)10/h4-5,11H,2-3H2,1H3/i/hD
InChIKeyOWHGDHYDZVIBQB-DYCDLGHISA-N
MW246.23 g/mol
LogP1.12
Rot. Bonds2

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

(1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 175991211) has the molecular formula C7H10F3NO3S and a molecular weight of 246.23 g/mol. Its IUPAC name is (1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
PubChem CID175991211
Molecular FormulaC7H10F3NO3S
Molecular Weight246.23 g/mol
Exact Mass246.04
IUPAC Name(1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILES[2H]N1CCC(OS(=O)(=O)C(F)(F)F)=CC1C
InChIInChI=1S/C7H10F3NO3S/c1-5-4-6(2-3-11-5)14-15(12,13)7(8,9)10/h4-5,11H,2-3H2,1H3/i/hD
InChIKeyOWHGDHYDZVIBQB-DYCDLGHISA-N
XLogP1.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
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-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (CID 175991211) is (1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is [2H]N1CCC(OS(=O)(=O)C(F)(F)F)=CC1C.
What is the InChIKey of (1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is OWHGDHYDZVIBQB-DYCDLGHISA-N. The full InChI is InChI=1S/C7H10F3NO3S/c1-5-4-6(2-3-11-5)14-15(12,13)7(8,9)10/h4-5,11H,2-3H2,1H3/i/hD.
What are the key properties of (1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
(1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 246.23 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 175991211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).