1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine

C22H19Cl3F3NS — CID 123483897

IUPAC1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine
SMILESC/C(CCl)=N\Cc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H19Cl3F3NS/c1-13-5-15(3-4-16(13)11-29-14(2)10-23)17-9-21(30-12-17,22(26,27)28)18-6-19(24)8-20(25)7-18/h3-8,12H,9-11H2,1-2H3/b29-14+
InChIKeyQETRJDWFGFUAIW-IPPBACCNSA-N
MW492.82 g/mol
LogP8.44
Rot. Bonds5

About 1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine

1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine (PubChem CID 123483897) has the molecular formula C22H19Cl3F3NS and a molecular weight of 492.82 g/mol. Its IUPAC name is 1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine.

Molecular Properties

Compound Name1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine
PubChem CID123483897
Molecular FormulaC22H19Cl3F3NS
Molecular Weight492.82 g/mol
Exact Mass491.03
IUPAC Name1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine
SMILESC/C(CCl)=N\Cc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H19Cl3F3NS/c1-13-5-15(3-4-16(13)11-29-14(2)10-23)17-9-21(30-12-17,22(26,27)28)18-6-19(24)8-20(25)7-18/h3-8,12H,9-11H2,1-2H3/b29-14+
InChIKeyQETRJDWFGFUAIW-IPPBACCNSA-N
XLogP8.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.82
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine 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 1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine?
The IUPAC name of 1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine (CID 123483897) is 1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine.
What is the SMILES notation for 1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine?
The canonical SMILES for 1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine is C/C(CCl)=N\Cc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of 1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine?
The InChIKey is QETRJDWFGFUAIW-IPPBACCNSA-N. The full InChI is InChI=1S/C22H19Cl3F3NS/c1-13-5-15(3-4-16(13)11-29-14(2)10-23)17-9-21(30-12-17,22(26,27)28)18-6-19(24)8-20(25)7-18/h3-8,12H,9-11H2,1-2H3/b29-14+.
What are the key properties of 1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine?
1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine has a molecular weight of 492.82 g/mol, XLogP of 8.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine is sourced from PubChem (CID 123483897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).