2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile

C12H6Cl2F3N3O — CID 168542734

IUPAC2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(OC(F)(F)C(F)Cl)ccc1Cl
InChIInChI=1S/C12H6Cl2F3N3O/c13-9-2-1-8(21-12(16,17)11(14)15)3-10(9)20-6-7(4-18)5-19/h1-3,6,11,20H
InChIKeyVAZJDMGHRYXLDI-UHFFFAOYSA-N
MW336.10 g/mol
LogP4.19
Rot. Bonds5

About 2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile

2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile (PubChem CID 168542734) has the molecular formula C12H6Cl2F3N3O and a molecular weight of 336.10 g/mol. Its IUPAC name is 2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile
PubChem CID168542734
Molecular FormulaC12H6Cl2F3N3O
Molecular Weight336.10 g/mol
Exact Mass334.98
IUPAC Name2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(OC(F)(F)C(F)Cl)ccc1Cl
InChIInChI=1S/C12H6Cl2F3N3O/c13-9-2-1-8(21-12(16,17)11(14)15)3-10(9)20-6-7(4-18)5-19/h1-3,6,11,20H
InChIKeyVAZJDMGHRYXLDI-UHFFFAOYSA-N
XLogP4.19
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.10
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168545319
2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)aniline
CID 44717352
2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543634
4-[(2R)-2-chloro-1,1,2-trifluoroethoxy]phenol
CID 26596565
3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345794
2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
CID 168541587
2-bromo-4-(2-chloro-1,1,2-trifluoroethoxy)phenol
CID 13228506
methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547399
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 27296814
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
CID 168511616

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile (CID 168542734) is 2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(OC(F)(F)C(F)Cl)ccc1Cl.
What is the InChIKey of 2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile?
The InChIKey is VAZJDMGHRYXLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F3N3O/c13-9-2-1-8(21-12(16,17)11(14)15)3-10(9)20-6-7(4-18)5-19/h1-3,6,11,20H.
What are the key properties of 2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile?
2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile has a molecular weight of 336.10 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).