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

C25H21F3N4O — CID 66561347

IUPAC4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile
SMILESCc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F
InChIInChI=1S/C25H21F3N4O/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/h5-8,10-13,32H,3-4,31H2,1-2H3
InChIKeyOUBVNPUWPRGQJQ-UHFFFAOYSA-N
MW450.46 g/mol
LogP6.77
Rot. Bonds6

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

4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile (PubChem CID 66561347) has the molecular formula C25H21F3N4O and a molecular weight of 450.46 g/mol. Its IUPAC name is 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile
PubChem CID66561347
Molecular FormulaC25H21F3N4O
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile
SMILESCc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F
InChIInChI=1S/C25H21F3N4O/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/h5-8,10-13,32H,3-4,31H2,1-2H3
InChIKeyOUBVNPUWPRGQJQ-UHFFFAOYSA-N
XLogP6.77
TPSA94.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile?
The IUPAC name of 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile (CID 66561347) is 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile?
The canonical SMILES for 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile is Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F.
What is the InChIKey of 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile?
The InChIKey is OUBVNPUWPRGQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O/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/h5-8,10-13,32H,3-4,31H2,1-2H3.
What are the key properties of 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile?
4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile has a molecular weight of 450.46 g/mol, XLogP of 6.77, 6 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-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 66561347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).