4-[1-(4-aminophenyl)-2,2,2-trifluoroethyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]isoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid

C105H73F21N4O16 — CID 165051095

About 4-[1-(4-aminophenyl)-2,2,2-trifluoroethyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]isoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid

4-[1-(4-aminophenyl)-2,2,2-trifluoroethyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]isoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid (PubChem CID 165051095) has the molecular formula C105H73F21N4O16 and a molecular weight of 2045.71 g/mol. Its IUPAC name is 4-[1-(4-aminophenyl)-2,2,2-trifluoroethyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]isoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid.

Molecular Properties

• Compound Name: 4-[1-(4-aminophenyl)-2,2,2-trifluoroethyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]isoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid
• PubChem CID: 165051095
• Molecular Formula: C105H73F21N4O16
• Molecular Weight: 2045.71 g/mol
• Exact Mass: 2044.47
• IUPAC Name: 4-[1-(4-aminophenyl)-2,2,2-trifluoroethyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]isoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid
• 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(C(c4ccc(C)cc4)C(F)(F)F)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.Cc1ccc(C(c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2)C(F)(F)F)cc1.Nc1ccc(C(c2ccc(N)cc2)C(F)(F)F)cc1.O=C=O
• InChI: InChI=1S/C36H27F9O4.C35H24F6N2O4.C19H9F3O6.C14H13F3N2.CO2/c1-3-29(46)27-17-16-26(19-28(27)32(48)49)33(35(40,41)42,36(43,44)45)25-14-12-22(13-15-25)30(47)18-21-6-10-24(11-7-21)31(34(37,38)39)23-8-4-20(2)5-9-23;1-18-4-6-19(7-5-18)28(34(36,37)38)20-8-12-23(13-9-20)43-31(46)25-15-11-22(17-27(25)32(43)47)33(2,35(39,40)41)21-10-14-24-26(16-21)30(45)42(3)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;15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10;2-1-3/h4-17,19,31H,3,18H2,1-2H3,(H,48,49);4-17,28H,1-3H3;2-7H,1H3;1-8,13H,18-19H2
• InChIKey: PRAZALNUQBZYQC-UHFFFAOYSA-N
• XLogP: 23.54
• TPSA: 319.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.71
LogP ≤ 5	23.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'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-[1-(4-aminophenyl)-2,2,2-trifluoroethyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]isoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid?

The IUPAC name of 4-[1-(4-aminophenyl)-2,2,2-trifluoroethyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]isoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid (CID 165051095) is 4-[1-(4-aminophenyl)-2,2,2-trifluoroethyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]isoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid.

What is the SMILES notation for 4-[1-(4-aminophenyl)-2,2,2-trifluoroethyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]isoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid?

The canonical SMILES for 4-[1-(4-aminophenyl)-2,2,2-trifluoroethyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]isoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid 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(C(c4ccc(C)cc4)C(F)(F)F)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.Cc1ccc(C(c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2)C(F)(F)F)cc1.Nc1ccc(C(c2ccc(N)cc2)C(F)(F)F)cc1.O=C=O.

What is the InChIKey of 4-[1-(4-aminophenyl)-2,2,2-trifluoroethyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]isoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid?

The InChIKey is PRAZALNUQBZYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F9O4.C35H24F6N2O4.C19H9F3O6.C14H13F3N2.CO2/c1-3-29(46)27-17-16-26(19-28(27)32(48)49)33(35(40,41)42,36(43,44)45)25-14-12-22(13-15-25)30(47)18-21-6-10-24(11-7-21)31(34(37,38)39)23-8-4-20(2)5-9-23;1-18-4-6-19(7-5-18)28(34(36,37)38)20-8-12-23(13-9-20)43-31(46)25-15-11-22(17-27(25)32(43)47)33(2,35(39,40)41)21-10-14-24-26(16-21)30(45)42(3)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;15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10;2-1-3/h4-17,19,31H,3,18H2,1-2H3,(H,48,49);4-17,28H,1-3H3;2-7H,1H3;1-8,13H,18-19H2;.

What are the key properties of 4-[1-(4-aminophenyl)-2,2,2-trifluoroethyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]isoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid?

4-[1-(4-aminophenyl)-2,2,2-trifluoroethyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]isoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid has a molecular weight of 2045.71 g/mol, XLogP of 23.54, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-aminophenyl)-2,2,2-trifluoroethyl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-[1,3-dioxo-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]isoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid is sourced from PubChem (CID 165051095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).