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

C22H19F3N4O — CID 66561258

IUPAC4-[2-amino-5-(4-amino-2,6-dimethylphenoxy)-4-(trifluoromethyl)anilino]benzonitrile
SMILESCc1cc(N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O/c1-12-7-15(27)8-13(2)21(12)30-20-10-19(18(28)9-17(20)22(23,24)25)29-16-5-3-14(11-26)4-6-16/h3-10,29H,27-28H2,1-2H3
InChIKeyGXWYEBVCFIZZDB-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.89
Rot. Bonds4

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

4-[2-amino-5-(4-amino-2,6-dimethylphenoxy)-4-(trifluoromethyl)anilino]benzonitrile (PubChem CID 66561258) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-[2-amino-5-(4-amino-2,6-dimethylphenoxy)-4-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-5-(4-amino-2,6-dimethylphenoxy)-4-(trifluoromethyl)anilino]benzonitrile
PubChem CID66561258
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name4-[2-amino-5-(4-amino-2,6-dimethylphenoxy)-4-(trifluoromethyl)anilino]benzonitrile
SMILESCc1cc(N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O/c1-12-7-15(27)8-13(2)21(12)30-20-10-19(18(28)9-17(20)22(23,24)25)29-16-5-3-14(11-26)4-6-16/h3-10,29H,27-28H2,1-2H3
InChIKeyGXWYEBVCFIZZDB-UHFFFAOYSA-N
XLogP5.89
TPSA97.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.89
H-Bond Donors ≤ 53
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-amino-2,6-dimethylphenoxy)-4-(trifluoromethyl)anilino]benzonitrile?
The IUPAC name of 4-[2-amino-5-(4-amino-2,6-dimethylphenoxy)-4-(trifluoromethyl)anilino]benzonitrile (CID 66561258) is 4-[2-amino-5-(4-amino-2,6-dimethylphenoxy)-4-(trifluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 4-[2-amino-5-(4-amino-2,6-dimethylphenoxy)-4-(trifluoromethyl)anilino]benzonitrile?
The canonical SMILES for 4-[2-amino-5-(4-amino-2,6-dimethylphenoxy)-4-(trifluoromethyl)anilino]benzonitrile is Cc1cc(N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F.
What is the InChIKey of 4-[2-amino-5-(4-amino-2,6-dimethylphenoxy)-4-(trifluoromethyl)anilino]benzonitrile?
The InChIKey is GXWYEBVCFIZZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-12-7-15(27)8-13(2)21(12)30-20-10-19(18(28)9-17(20)22(23,24)25)29-16-5-3-14(11-26)4-6-16/h3-10,29H,27-28H2,1-2H3.
What are the key properties of 4-[2-amino-5-(4-amino-2,6-dimethylphenoxy)-4-(trifluoromethyl)anilino]benzonitrile?
4-[2-amino-5-(4-amino-2,6-dimethylphenoxy)-4-(trifluoromethyl)anilino]benzonitrile has a molecular weight of 412.42 g/mol, XLogP of 5.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(4-amino-2,6-dimethylphenoxy)-4-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 66561258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).