2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile

C13H10F3N3O2 — CID 168544498

IUPAC2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESCOc1cc(OC)c(C(F)(F)F)cc1NC=C(C#N)C#N
InChIInChI=1S/C13H10F3N3O2/c1-20-11-4-12(21-2)10(3-9(11)13(14,15)16)19-7-8(5-17)6-18/h3-4,7,19H,1-2H3
InChIKeyAXUHPGIJPLWUQR-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.07
Rot. Bonds4

About 2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile

2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile (PubChem CID 168544498) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
PubChem CID168544498
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESCOc1cc(OC)c(C(F)(F)F)cc1NC=C(C#N)C#N
InChIInChI=1S/C13H10F3N3O2/c1-20-11-4-12(21-2)10(3-9(11)13(14,15)16)19-7-8(5-17)6-18/h3-4,7,19H,1-2H3
InChIKeyAXUHPGIJPLWUQR-UHFFFAOYSA-N
XLogP3.07
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544118
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543634
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid
CID 168543006
2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168541308
4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
CID 119008587
2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102
2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile
CID 168545035
2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544868
methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate
CID 168543713

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile (CID 168544498) is 2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile is COc1cc(OC)c(C(F)(F)F)cc1NC=C(C#N)C#N.
What is the InChIKey of 2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The InChIKey is AXUHPGIJPLWUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c1-20-11-4-12(21-2)10(3-9(11)13(14,15)16)19-7-8(5-17)6-18/h3-4,7,19H,1-2H3.
What are the key properties of 2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile?
2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile has a molecular weight of 297.24 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).