4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline

C85H74F9N3O6 — CID 160671980

About 4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline

4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline (PubChem CID 160671980) has the molecular formula C85H74F9N3O6 and a molecular weight of 1404.52 g/mol. Its IUPAC name is 4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline.

Molecular Properties

• Compound Name: 4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline
• PubChem CID: 160671980
• Molecular Formula: C85H74F9N3O6
• Molecular Weight: 1404.52 g/mol
• Exact Mass: 1403.54
• IUPAC Name: 4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline
• SMILES: Cc1ccc(Oc2ccc(-c3ccc(Oc4ccc(N)cc4C(F)(F)F)cc3)cc2)c(C)c1.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(N)cc4C(F)(F)F)cc3)cc2)c(C)c1.Cc1ccc(Oc2ccc(C(C)(c3ccc(Oc4ccc(N)cc4)cc3)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C30H28F3NO2.C28H24F3NO2.C27H22F3NO2/c1-19-5-15-27(20(2)17-19)35-24-11-6-21(7-12-24)29(3,4)22-8-13-25(14-9-22)36-28-16-10-23(34)18-26(28)30(31,32)33;1-19-3-11-23(12-4-19)33-24-13-5-20(6-14-24)27(2,28(29,30)31)21-7-15-25(16-8-21)34-26-17-9-22(32)10-18-26;1-17-3-13-25(18(2)15-17)32-22-9-4-19(5-10-22)20-6-11-23(12-7-20)33-26-14-8-21(31)16-24(26)27(28,29)30/h5-18H,34H2,1-4H3;3-18H,32H2,1-2H3;3-16H,31H2,1-2H3
• InChIKey: RNARPMOEJVWSQX-UHFFFAOYSA-N
• XLogP: 25.00
• TPSA: 133.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1404.52
LogP ≤ 5	25.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline?

The IUPAC name of 4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline (CID 160671980) is 4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline.

What is the SMILES notation for 4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline?

The canonical SMILES for 4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline is Cc1ccc(Oc2ccc(-c3ccc(Oc4ccc(N)cc4C(F)(F)F)cc3)cc2)c(C)c1.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(N)cc4C(F)(F)F)cc3)cc2)c(C)c1.Cc1ccc(Oc2ccc(C(C)(c3ccc(Oc4ccc(N)cc4)cc3)C(F)(F)F)cc2)cc1.

What is the InChIKey of 4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline?

The InChIKey is RNARPMOEJVWSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3NO2.C28H24F3NO2.C27H22F3NO2/c1-19-5-15-27(20(2)17-19)35-24-11-6-21(7-12-24)29(3,4)22-8-13-25(14-9-22)36-28-16-10-23(34)18-26(28)30(31,32)33;1-19-3-11-23(12-4-19)33-24-13-5-20(6-14-24)27(2,28(29,30)31)21-7-15-25(16-8-21)34-26-17-9-22(32)10-18-26;1-17-3-13-25(18(2)15-17)32-22-9-4-19(5-10-22)20-6-11-23(12-7-20)33-26-14-8-21(31)16-24(26)27(28,29)30/h5-18H,34H2,1-4H3;3-18H,32H2,1-2H3;3-16H,31H2,1-2H3.

What are the key properties of 4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline?

4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline has a molecular weight of 1404.52 g/mol, XLogP of 25.00, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline is sourced from PubChem (CID 160671980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).