4-[2-(4-aminophenyl)propan-2-yl]aniline;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-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

C108H88F12N4O16 — CID 165088560

About 4-[2-(4-aminophenyl)propan-2-yl]aniline;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-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

4-[2-(4-aminophenyl)propan-2-yl]aniline;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-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (PubChem CID 165088560) has the molecular formula C108H88F12N4O16 and a molecular weight of 1925.88 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)propan-2-yl]aniline;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-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-(4-aminophenyl)propan-2-yl]aniline;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-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• PubChem CID: 165088560
• Molecular Formula: C108H88F12N4O16
• Molecular Weight: 1925.88 g/mol
• Exact Mass: 1924.60
• IUPAC Name: 4-[2-(4-aminophenyl)propan-2-yl]aniline;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-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• SMILES: CC(C)(c1ccc(N)cc1)c1ccc(N)cc1.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(C)(C)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.Cc1ccc(C(C)(C)c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2)cc1.O=C=O
• InChI: InChI=1S/C37H32F6O4.C36H29F3N2O4.C19H9F3O6.C15H18N2.CO2/c1-5-31(44)29-19-18-28(21-30(29)33(46)47)35(36(38,39)40,37(41,42)43)27-16-10-24(11-17-27)32(45)20-23-8-14-26(15-9-23)34(3,4)25-12-6-22(2)7-13-25;1-20-6-8-21(9-7-20)34(2,3)22-10-14-25(15-11-22)41-32(44)27-17-13-24(19-29(27)33(41)45)35(4,36(37,38)39)23-12-16-26-28(18-23)31(43)40(5)30(26)42;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;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2-1-3/h6-19,21H,5,20H2,1-4H3,(H,46,47);6-19H,1-5H3;2-7H,1H3;3-10H,16-17H2,1-2H3
• InChIKey: WHSKTJIDAUEEQV-UHFFFAOYSA-N
• XLogP: 22.43
• TPSA: 319.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1925.88
LogP ≤ 5	22.43
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-[2-(4-aminophenyl)propan-2-yl]aniline;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-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The IUPAC name of 4-[2-(4-aminophenyl)propan-2-yl]aniline;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-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (CID 165088560) is 4-[2-(4-aminophenyl)propan-2-yl]aniline;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-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 4-[2-(4-aminophenyl)propan-2-yl]aniline;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-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 4-[2-(4-aminophenyl)propan-2-yl]aniline;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-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is CC(C)(c1ccc(N)cc1)c1ccc(N)cc1.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(C)(C)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.Cc1ccc(C(C)(C)c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2)cc1.O=C=O.

What is the InChIKey of 4-[2-(4-aminophenyl)propan-2-yl]aniline;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-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The InChIKey is WHSKTJIDAUEEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F6O4.C36H29F3N2O4.C19H9F3O6.C15H18N2.CO2/c1-5-31(44)29-19-18-28(21-30(29)33(46)47)35(36(38,39)40,37(41,42)43)27-16-10-24(11-17-27)32(45)20-23-8-14-26(15-9-23)34(3,4)25-12-6-22(2)7-13-25;1-20-6-8-21(9-7-20)34(2,3)22-10-14-25(15-11-22)41-32(44)27-17-13-24(19-29(27)33(41)45)35(4,36(37,38)39)23-12-16-26-28(18-23)31(43)40(5)30(26)42;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;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2-1-3/h6-19,21H,5,20H2,1-4H3,(H,46,47);6-19H,1-5H3;2-7H,1H3;3-10H,16-17H2,1-2H3;.

What are the key properties of 4-[2-(4-aminophenyl)propan-2-yl]aniline;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-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

4-[2-(4-aminophenyl)propan-2-yl]aniline;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-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione has a molecular weight of 1925.88 g/mol, XLogP of 22.43, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-aminophenyl)propan-2-yl]aniline;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-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 165088560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).