2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide

C9H9F4N3S — CID 10015803

IUPAC2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide
SMILESCSc1ccc(N/N=C(/N)C(F)(F)F)cc1F
InChIInChI=1S/C9H9F4N3S/c1-17-7-3-2-5(4-6(7)10)15-16-8(14)9(11,12)13/h2-4,15H,1H3,(H2,14,16)
InChIKeyOZJJRWGTNKTKAY-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.79
Rot. Bonds3

About 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide

2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide (PubChem CID 10015803) has the molecular formula C9H9F4N3S and a molecular weight of 267.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide
PubChem CID10015803
Molecular FormulaC9H9F4N3S
Molecular Weight267.25 g/mol
Exact Mass267.05
IUPAC Name2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide
SMILESCSc1ccc(N/N=C(/N)C(F)(F)F)cc1F
InChIInChI=1S/C9H9F4N3S/c1-17-7-3-2-5(4-6(7)10)15-16-8(14)9(11,12)13/h2-4,15H,1H3,(H2,14,16)
InChIKeyOZJJRWGTNKTKAY-UHFFFAOYSA-N
XLogP2.79
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.79
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide?
The IUPAC name of 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide (CID 10015803) is 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide.
What is the SMILES notation for 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide?
The canonical SMILES for 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide is CSc1ccc(N/N=C(/N)C(F)(F)F)cc1F.
What is the InChIKey of 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide?
The InChIKey is OZJJRWGTNKTKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4N3S/c1-17-7-3-2-5(4-6(7)10)15-16-8(14)9(11,12)13/h2-4,15H,1H3,(H2,14,16).
What are the key properties of 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide?
2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide has a molecular weight of 267.25 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide is sourced from PubChem (CID 10015803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).