4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile

C25H19F3N4O — CID 66561345

IUPAC4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F
InChIInChI=1S/C25H19F3N4O/c1-15-10-18(4-3-9-29)11-16(2)24(15)33-23-13-22(21(31)12-20(23)25(26,27)28)32-19-7-5-17(14-30)6-8-19/h3-8,10-13,32H,31H2,1-2H3/b4-3+
InChIKeyBUNCURMXIDPOAV-ONEGZZNKSA-N
MW448.45 g/mol
LogP6.85
Rot. Bonds5

About 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile

4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile (PubChem CID 66561345) has the molecular formula C25H19F3N4O and a molecular weight of 448.45 g/mol. Its IUPAC name is 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile
PubChem CID66561345
Molecular FormulaC25H19F3N4O
Molecular Weight448.45 g/mol
Exact Mass448.15
IUPAC Name4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F
InChIInChI=1S/C25H19F3N4O/c1-15-10-18(4-3-9-29)11-16(2)24(15)33-23-13-22(21(31)12-20(23)25(26,27)28)32-19-7-5-17(14-30)6-8-19/h3-8,10-13,32H,31H2,1-2H3/b4-3+
InChIKeyBUNCURMXIDPOAV-ONEGZZNKSA-N
XLogP6.85
TPSA94.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile?
The IUPAC name of 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile (CID 66561345) is 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile?
The canonical SMILES for 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F.
What is the InChIKey of 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile?
The InChIKey is BUNCURMXIDPOAV-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H19F3N4O/c1-15-10-18(4-3-9-29)11-16(2)24(15)33-23-13-22(21(31)12-20(23)25(26,27)28)32-19-7-5-17(14-30)6-8-19/h3-8,10-13,32H,31H2,1-2H3/b4-3+.
What are the key properties of 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile?
4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile has a molecular weight of 448.45 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 66561345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).