[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate

C9H7F6NO4S — CID 118910980

IUPAC[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate
SMILESCOc1cc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)ccn1
InChIInChI=1S/C9H7F6NO4S/c1-19-6-4-5(2-3-16-6)7(8(10,11)12)20-21(17,18)9(13,14)15/h2-4,7H,1H3
InChIKeyPLITZPKSKTUWSK-UHFFFAOYSA-N
MW339.21 g/mol
LogP2.56
Rot. Bonds4

About [2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate

[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate (PubChem CID 118910980) has the molecular formula C9H7F6NO4S and a molecular weight of 339.21 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate
PubChem CID118910980
Molecular FormulaC9H7F6NO4S
Molecular Weight339.21 g/mol
Exact Mass339.00
IUPAC Name[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate
SMILESCOc1cc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)ccn1
InChIInChI=1S/C9H7F6NO4S/c1-19-6-4-5(2-3-16-6)7(8(10,11)12)20-21(17,18)9(13,14)15/h2-4,7H,1H3
InChIKeyPLITZPKSKTUWSK-UHFFFAOYSA-N
XLogP2.56
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 52.56
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 [2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate?
The IUPAC name of [2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate (CID 118910980) is [2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate?
The canonical SMILES for [2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate is COc1cc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)ccn1.
What is the InChIKey of [2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate?
The InChIKey is PLITZPKSKTUWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NO4S/c1-19-6-4-5(2-3-16-6)7(8(10,11)12)20-21(17,18)9(13,14)15/h2-4,7H,1H3.
What are the key properties of [2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate?
[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate has a molecular weight of 339.21 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 118910980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).