4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline

C30H26F6N2O2 — CID 87541522

IUPAC4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline
SMILESCc1cc(-c2cc(C)c(Oc3ccc(N)cc3C(F)(F)F)c(C)c2)cc(C)c1Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C30H26F6N2O2/c1-15-9-19(10-16(2)27(15)39-25-7-5-21(37)13-23(25)29(31,32)33)20-11-17(3)28(18(4)12-20)40-26-8-6-22(38)14-24(26)30(34,35)36/h5-14H,37-38H2,1-4H3
InChIKeyJZXMZFQJQNTCQU-UHFFFAOYSA-N
MW560.54 g/mol
LogP9.37
Rot. Bonds5

About 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline

4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline (PubChem CID 87541522) has the molecular formula C30H26F6N2O2 and a molecular weight of 560.54 g/mol. Its IUPAC name is 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline
PubChem CID87541522
Molecular FormulaC30H26F6N2O2
Molecular Weight560.54 g/mol
Exact Mass560.19
IUPAC Name4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline
SMILESCc1cc(-c2cc(C)c(Oc3ccc(N)cc3C(F)(F)F)c(C)c2)cc(C)c1Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C30H26F6N2O2/c1-15-9-19(10-16(2)27(15)39-25-7-5-21(37)13-23(25)29(31,32)33)20-11-17(3)28(18(4)12-20)40-26-8-6-22(38)14-24(26)30(34,35)36/h5-14H,37-38H2,1-4H3
InChIKeyJZXMZFQJQNTCQU-UHFFFAOYSA-N
XLogP9.37
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline (CID 87541522) is 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline is Cc1cc(-c2cc(C)c(Oc3ccc(N)cc3C(F)(F)F)c(C)c2)cc(C)c1Oc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is JZXMZFQJQNTCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N2O2/c1-15-9-19(10-16(2)27(15)39-25-7-5-21(37)13-23(25)29(31,32)33)20-11-17(3)28(18(4)12-20)40-26-8-6-22(38)14-24(26)30(34,35)36/h5-14H,37-38H2,1-4H3.
What are the key properties of 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline?
4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 560.54 g/mol, XLogP of 9.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 87541522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).