[4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate

C9H7F3N2O3S — CID 145293544

IUPAC[4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate
SMILESC=Cc1cc(OS(=O)(=O)C(F)(F)F)ncc1N=C
InChIInChI=1S/C9H7F3N2O3S/c1-3-6-4-8(14-5-7(6)13-2)17-18(15,16)9(10,11)12/h3-5H,1-2H2
InChIKeyJJSWQSIHXKZIMN-UHFFFAOYSA-N
MW280.23 g/mol
LogP2.29
Rot. Bonds4

About [4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate

[4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 145293544) has the molecular formula C9H7F3N2O3S and a molecular weight of 280.23 g/mol. Its IUPAC name is [4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate
PubChem CID145293544
Molecular FormulaC9H7F3N2O3S
Molecular Weight280.23 g/mol
Exact Mass280.01
IUPAC Name[4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate
SMILESC=Cc1cc(OS(=O)(=O)C(F)(F)F)ncc1N=C
InChIInChI=1S/C9H7F3N2O3S/c1-3-6-4-8(14-5-7(6)13-2)17-18(15,16)9(10,11)12/h3-5H,1-2H2
InChIKeyJJSWQSIHXKZIMN-UHFFFAOYSA-N
XLogP2.29
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 [4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate (CID 145293544) is [4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate is C=Cc1cc(OS(=O)(=O)C(F)(F)F)ncc1N=C.
What is the InChIKey of [4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is JJSWQSIHXKZIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3S/c1-3-6-4-8(14-5-7(6)13-2)17-18(15,16)9(10,11)12/h3-5H,1-2H2.
What are the key properties of [4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate?
[4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 280.23 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 145293544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).