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

C10H7F3N2O4S — CID 15404369

IUPAC[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate
SMILESCOc1ccc(/C(C#N)=N/OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H7F3N2O4S/c1-18-8-4-2-7(3-5-8)9(6-14)15-19-20(16,17)10(11,12)13/h2-5H,1H3/b15-9+
InChIKeyZMIGBWNVUSOGIL-OQLLNIDSSA-N
MW308.24 g/mol
LogP1.79
Rot. Bonds4

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

[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate (PubChem CID 15404369) has the molecular formula C10H7F3N2O4S and a molecular weight of 308.24 g/mol. Its IUPAC name is [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate
PubChem CID15404369
Molecular FormulaC10H7F3N2O4S
Molecular Weight308.24 g/mol
Exact Mass308.01
IUPAC Name[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate
SMILESCOc1ccc(/C(C#N)=N/OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H7F3N2O4S/c1-18-8-4-2-7(3-5-8)9(6-14)15-19-20(16,17)10(11,12)13/h2-5H,1H3/b15-9+
InChIKeyZMIGBWNVUSOGIL-OQLLNIDSSA-N
XLogP1.79
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate (CID 15404369) is [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate is COc1ccc(/C(C#N)=N/OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate?
The InChIKey is ZMIGBWNVUSOGIL-OQLLNIDSSA-N. The full InChI is InChI=1S/C10H7F3N2O4S/c1-18-8-4-2-7(3-5-8)9(6-14)15-19-20(16,17)10(11,12)13/h2-5H,1H3/b15-9+.
What are the key properties of [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate?
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate has a molecular weight of 308.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 15404369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).