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

C9H16F3NO3S — CID 91136075

IUPACethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCC.CN1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H10F3NO3S.C2H6/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10;1-2/h2H,3-5H2,1H3;1-2H3
InChIKeyBULCVUXVMVKSCT-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.10
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 91136075) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 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 CID91136075
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Nameethane;(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCC.CN1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H10F3NO3S.C2H6/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10;1-2/h2H,3-5H2,1H3;1-2H3
InChIKeyBULCVUXVMVKSCT-UHFFFAOYSA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.10
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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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 91136075) 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.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 BULCVUXVMVKSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3S.C2H6/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10;1-2/h2H,3-5H2,1H3;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 275.29 g/mol, XLogP of 2.10, 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 91136075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).