4-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile

C23H17F3N4O — CID 66561257

IUPAC4-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F
InChIInChI=1S/C23H17F3N4O/c1-13-7-16(12-28)8-14(2)22(13)31-21-10-20(19(29)9-18(21)23(24,25)26)30-17-5-3-15(11-27)4-6-17/h3-10,30H,29H2,1-2H3
InChIKeyCHYQHLODSFSWOM-UHFFFAOYSA-N
MW422.41 g/mol
LogP6.18
Rot. Bonds4

About 4-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile

4-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile (PubChem CID 66561257) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is 4-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile
PubChem CID66561257
Molecular FormulaC23H17F3N4O
Molecular Weight422.41 g/mol
Exact Mass422.14
IUPAC Name4-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F
InChIInChI=1S/C23H17F3N4O/c1-13-7-16(12-28)8-14(2)22(13)31-21-10-20(19(29)9-18(21)23(24,25)26)30-17-5-3-15(11-27)4-6-17/h3-10,30H,29H2,1-2H3
InChIKeyCHYQHLODSFSWOM-UHFFFAOYSA-N
XLogP6.18
TPSA94.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 56.18
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-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile (CID 66561257) is 4-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile?
The InChIKey is CHYQHLODSFSWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O/c1-13-7-16(12-28)8-14(2)22(13)31-21-10-20(19(29)9-18(21)23(24,25)26)30-17-5-3-15(11-27)4-6-17/h3-10,30H,29H2,1-2H3.
What are the key properties of 4-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile?
4-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile has a molecular weight of 422.41 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(4-cyanoanilino)-2-(trifluoromethyl)phenoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 66561257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).