4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

C105H73F21N4O16 — CID 164977312

About 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (PubChem CID 164977312) has the molecular formula C105H73F21N4O16 and a molecular weight of 2045.71 g/mol. Its IUPAC name is 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• PubChem CID: 164977312
• Molecular Formula: C105H73F21N4O16
• Molecular Weight: 2045.71 g/mol
• Exact Mass: 2044.47
• IUPAC Name: 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• SMILES: CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CCC(=O)c1ccc(C(c2ccc(C(=O)Cc3ccc(-c4ccc(C)cc4C(F)(F)F)c(C)c3)cc2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2C)c(C(F)(F)F)c1.O=C=O
• InChI: InChI=1S/C36H27F9O4.C35H24F6N2O4.C19H9F3O6.C14H13F3N2.CO2/c1-4-30(46)27-14-11-24(18-28(27)32(48)49)33(35(40,41)42,36(43,44)45)23-9-7-22(8-10-23)31(47)17-21-6-13-25(20(3)16-21)26-12-5-19(2)15-29(26)34(37,38)39;1-17-5-9-23(28(13-17)34(36,37)38)22-12-8-21(14-18(22)2)43-31(46)25-11-7-20(16-27(25)32(43)47)33(3,35(39,40)41)19-6-10-24-26(15-19)30(45)42(4)29(24)44;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17;2-1-3/h5-16,18H,4,17H2,1-3H3,(H,48,49);5-16H,1-4H3;2-7H,1H3;2-7H,18-19H2,1H3
• InChIKey: DYVXDWCUNINOFD-UHFFFAOYSA-N
• XLogP: 24.44
• TPSA: 319.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.71
LogP ≤ 5	24.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (CID 164977312) is 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CCC(=O)c1ccc(C(c2ccc(C(=O)Cc3ccc(-c4ccc(C)cc4C(F)(F)F)c(C)c3)cc2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2C)c(C(F)(F)F)c1.O=C=O.

What is the InChIKey of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The InChIKey is DYVXDWCUNINOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F9O4.C35H24F6N2O4.C19H9F3O6.C14H13F3N2.CO2/c1-4-30(46)27-14-11-24(18-28(27)32(48)49)33(35(40,41)42,36(43,44)45)23-9-7-22(8-10-23)31(47)17-21-6-13-25(20(3)16-21)26-12-5-19(2)15-29(26)34(37,38)39;1-17-5-9-23(28(13-17)34(36,37)38)22-12-8-21(14-18(22)2)43-31(46)25-11-7-20(16-27(25)32(43)47)33(3,35(39,40)41)19-6-10-24-26(15-19)30(45)42(4)29(24)44;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17;2-1-3/h5-16,18H,4,17H2,1-3H3,(H,48,49);5-16H,1-4H3;2-7H,1H3;2-7H,18-19H2,1H3;.

What are the key properties of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione has a molecular weight of 2045.71 g/mol, XLogP of 24.44, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 164977312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).