N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine

C16H14F3NS — CID 20728938

IUPACN-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine
SMILESCSc1ccc(/C(=N\Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NS/c1-21-14-9-7-13(8-10-14)15(16(17,18)19)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b20-15+
InChIKeyXGEPIWIPHRXVEJ-HMMYKYKNSA-N
MW309.36 g/mol
LogP4.96
Rot. Bonds4

About N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine

N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine (PubChem CID 20728938) has the molecular formula C16H14F3NS and a molecular weight of 309.36 g/mol. Its IUPAC name is N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine.

Molecular Properties

Compound NameN-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine
PubChem CID20728938
Molecular FormulaC16H14F3NS
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC NameN-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine
SMILESCSc1ccc(/C(=N\Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NS/c1-21-14-9-7-13(8-10-14)15(16(17,18)19)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b20-15+
InChIKeyXGEPIWIPHRXVEJ-HMMYKYKNSA-N
XLogP4.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine?
The IUPAC name of N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine (CID 20728938) is N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine.
What is the SMILES notation for N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine?
The canonical SMILES for N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine is CSc1ccc(/C(=N\Cc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine?
The InChIKey is XGEPIWIPHRXVEJ-HMMYKYKNSA-N. The full InChI is InChI=1S/C16H14F3NS/c1-21-14-9-7-13(8-10-14)15(16(17,18)19)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b20-15+.
What are the key properties of N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine?
N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine has a molecular weight of 309.36 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine is sourced from PubChem (CID 20728938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).