[(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate

C11H9F3N2O3S — CID 90268413

IUPAC[(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate
SMILESCCc1ccc(/C(C#N)=N/OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H9F3N2O3S/c1-2-8-3-5-9(6-4-8)10(7-15)16-19-20(17,18)11(12,13)14/h3-6H,2H2,1H3/b16-10+
InChIKeyFWWNNIDTKCUYOB-MHWRWJLKSA-N
MW306.27 g/mol
LogP2.34
Rot. Bonds4

About [(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate

[(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate (PubChem CID 90268413) has the molecular formula C11H9F3N2O3S and a molecular weight of 306.27 g/mol. Its IUPAC name is [(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate
PubChem CID90268413
Molecular FormulaC11H9F3N2O3S
Molecular Weight306.27 g/mol
Exact Mass306.03
IUPAC Name[(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate
SMILESCCc1ccc(/C(C#N)=N/OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H9F3N2O3S/c1-2-8-3-5-9(6-4-8)10(7-15)16-19-20(17,18)11(12,13)14/h3-6H,2H2,1H3/b16-10+
InChIKeyFWWNNIDTKCUYOB-MHWRWJLKSA-N
XLogP2.34
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate (CID 90268413) is [(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate is CCc1ccc(/C(C#N)=N/OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate?
The InChIKey is FWWNNIDTKCUYOB-MHWRWJLKSA-N. The full InChI is InChI=1S/C11H9F3N2O3S/c1-2-8-3-5-9(6-4-8)10(7-15)16-19-20(17,18)11(12,13)14/h3-6H,2H2,1H3/b16-10+.
What are the key properties of [(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate?
[(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate has a molecular weight of 306.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano-(4-ethylphenyl)methylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 90268413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).