[3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate

C8H9F3N2O3S — CID 139986439

IUPAC[3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate
SMILESCN(C)c1cnccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O3S/c1-13(2)6-5-12-4-3-7(6)16-17(14,15)8(9,10)11/h3-5H,1-2H3
InChIKeyPSGFWGILGPINQE-UHFFFAOYSA-N
MW270.23 g/mol
LogP1.38
Rot. Bonds3

About [3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate

[3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 139986439) has the molecular formula C8H9F3N2O3S and a molecular weight of 270.23 g/mol. Its IUPAC name is [3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate
PubChem CID139986439
Molecular FormulaC8H9F3N2O3S
Molecular Weight270.23 g/mol
Exact Mass270.03
IUPAC Name[3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate
SMILESCN(C)c1cnccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O3S/c1-13(2)6-5-12-4-3-7(6)16-17(14,15)8(9,10)11/h3-5H,1-2H3
InChIKeyPSGFWGILGPINQE-UHFFFAOYSA-N
XLogP1.38
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 51.38
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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Related Compounds

(4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate
CID 139986370
[4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate
CID 139986270
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316
isoquinolin-5-yl trifluoromethanesulfonate
CID 15171927
(4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 139986386
[2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate
CID 134851775
morpholine;1,7-naphthyridin-4-yl trifluoromethanesulfonate
CID 160864585
[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
CID 11092040
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
4-(trifluoromethoxy)pyridine-3-sulfonamide
CID 118829617
(2-chloro-3-pyridinyl) trifluoromethanesulfonate
CID 10967281
1-[4-(dimethylamino)-3-pyridinyl]prop-2-en-1-one
CID 175080567

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate (CID 139986439) is [3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate is CN(C)c1cnccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is PSGFWGILGPINQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3S/c1-13(2)6-5-12-4-3-7(6)16-17(14,15)8(9,10)11/h3-5H,1-2H3.
What are the key properties of [3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate?
[3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 270.23 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 139986439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).