2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile

C12H5F6N3O — CID 168543634

IUPAC2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(OC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H5F6N3O/c13-11(14,15)9-3-8(22-12(16,17)18)1-2-10(9)21-6-7(4-19)5-20/h1-3,6,21H
InChIKeyTYCRTBLWQKCNPM-UHFFFAOYSA-N
MW321.18 g/mol
LogP3.95
Rot. Bonds3

About 2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile

2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile (PubChem CID 168543634) has the molecular formula C12H5F6N3O and a molecular weight of 321.18 g/mol. Its IUPAC name is 2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
PubChem CID168543634
Molecular FormulaC12H5F6N3O
Molecular Weight321.18 g/mol
Exact Mass321.03
IUPAC Name2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(OC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H5F6N3O/c13-11(14,15)9-3-8(22-12(16,17)18)1-2-10(9)21-6-7(4-19)5-20/h1-3,6,21H
InChIKeyTYCRTBLWQKCNPM-UHFFFAOYSA-N
XLogP3.95
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168545319
2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 27296814
2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168541308
2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile
CID 168542734
2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544498
2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168542112
3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346973
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544868
2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544118
2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543492
2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544860

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile (CID 168543634) is 2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(OC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The InChIKey is TYCRTBLWQKCNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6N3O/c13-11(14,15)9-3-8(22-12(16,17)18)1-2-10(9)21-6-7(4-19)5-20/h1-3,6,21H.
What are the key properties of 2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile?
2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile has a molecular weight of 321.18 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).