[(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate

C10H9F3N2O2 — CID 91736381

IUPAC[(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate
SMILESCc1cccc(/C(N)=N/OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O2/c1-6-3-2-4-7(5-6)8(14)15-17-9(16)10(11,12)13/h2-5H,1H3,(H2,14,15)
InChIKeyNCSPJHYPUJODEO-UHFFFAOYSA-N
MW246.19 g/mol
LogP1.72
Rot. Bonds2

About [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate

[(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate (PubChem CID 91736381) has the molecular formula C10H9F3N2O2 and a molecular weight of 246.19 g/mol. Its IUPAC name is [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate
PubChem CID91736381
Molecular FormulaC10H9F3N2O2
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Name[(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate
SMILESCc1cccc(/C(N)=N/OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O2/c1-6-3-2-4-7(5-6)8(14)15-17-9(16)10(11,12)13/h2-5H,1H3,(H2,14,15)
InChIKeyNCSPJHYPUJODEO-UHFFFAOYSA-N
XLogP1.72
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate (CID 91736381) is [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate is Cc1cccc(/C(N)=N/OC(=O)C(F)(F)F)c1.
What is the InChIKey of [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate?
The InChIKey is NCSPJHYPUJODEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2/c1-6-3-2-4-7(5-6)8(14)15-17-9(16)10(11,12)13/h2-5H,1H3,(H2,14,15).
What are the key properties of [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate?
[(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate has a molecular weight of 246.19 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-methylphenyl)methylidene]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91736381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).