[(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate

C10H7F3N2O3S — CID 91555222

IUPAC[(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate
SMILESCc1ccc(/C(C#N)=N\OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H7F3N2O3S/c1-7-2-4-8(5-3-7)9(6-14)15-18-19(16,17)10(11,12)13/h2-5H,1H3/b15-9-
InChIKeySOAWPEGRTHSDSF-DHDCSXOGSA-N
MW292.24 g/mol
LogP2.09
Rot. Bonds3

About [(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate

[(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate (PubChem CID 91555222) has the molecular formula C10H7F3N2O3S and a molecular weight of 292.24 g/mol. Its IUPAC name is [(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate
PubChem CID91555222
Molecular FormulaC10H7F3N2O3S
Molecular Weight292.24 g/mol
Exact Mass292.01
IUPAC Name[(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate
SMILESCc1ccc(/C(C#N)=N\OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H7F3N2O3S/c1-7-2-4-8(5-3-7)9(6-14)15-18-19(16,17)10(11,12)13/h2-5H,1H3/b15-9-
InChIKeySOAWPEGRTHSDSF-DHDCSXOGSA-N
XLogP2.09
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 52.09
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 [(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate (CID 91555222) is [(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate is Cc1ccc(/C(C#N)=N\OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate?
The InChIKey is SOAWPEGRTHSDSF-DHDCSXOGSA-N. The full InChI is InChI=1S/C10H7F3N2O3S/c1-7-2-4-8(5-3-7)9(6-14)15-18-19(16,17)10(11,12)13/h2-5H,1H3/b15-9-.
What are the key properties of [(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate?
[(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate has a molecular weight of 292.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[cyano-(4-methylphenyl)methylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 91555222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).