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

C11H22F3NO3S — CID 91604261

IUPACethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCC.CC.CN1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H10F3NO3S.2C2H6/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10;2*1-2/h2H,3-5H2,1H3;2*1-2H3
InChIKeyJACFNYJRDVQIJU-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.12
Rot. Bonds2

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

ethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 91604261) has the molecular formula C11H22F3NO3S and a molecular weight of 305.36 g/mol. Its IUPAC name is ethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Nameethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
PubChem CID91604261
Molecular FormulaC11H22F3NO3S
Molecular Weight305.36 g/mol
Exact Mass305.13
IUPAC Nameethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCC.CC.CN1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H10F3NO3S.2C2H6/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10;2*1-2/h2H,3-5H2,1H3;2*1-2H3
InChIKeyJACFNYJRDVQIJU-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.12
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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Related Compounds

(1-methyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate
CID 15209626
1-Methyl-1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate
CID 11379577
[(3R)-1,3-dimethyl-3-triethylsilyl-2,6-dihydropyridin-4-yl] trifluoromethanesulfonate
CID 176433166
[1-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
CID 18365315
(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
CID 18686324
1-tert-Butyl-4-Trifluoromethanesulfonlyoxy-1,2,3,6-tetrahydropyridine
CID 18694292
(1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+)
CID 21132335
[1-(oxoboranylmethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
CID 53729494
1-Acetyl-1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate
CID 59326820
Trifluoromethanesulfonic acid 1-methoxy-1,2,3,6-tetrahydro-pyridin-4-yl ester
CID 87457655
(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
CID 88216171
Methanesulfonic acid, 1,1,1-trifluoro-, 1,2,3,6-tetrahydro-1-(2,2,2-trifluoroethyl)-4-pyridinyl ester
CID 89078468

Frequently Asked Questions

What is the IUPAC name of ethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of ethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (CID 91604261) is ethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for ethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for ethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is CC.CC.CN1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of ethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is JACFNYJRDVQIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3S.2C2H6/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10;2*1-2/h2H,3-5H2,1H3;2*1-2H3.
What are the key properties of ethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
ethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 305.36 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91604261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).