4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[2-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[2-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione

C111H85F21N4O16 — CID 164984776

About 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[2-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[2-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione

4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[2-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[2-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 164984776) has the molecular formula C111H85F21N4O16 and a molecular weight of 2129.87 g/mol. Its IUPAC name is 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[2-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[2-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[2-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[2-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
• PubChem CID: 164984776
• Molecular Formula: C111H85F21N4O16
• Molecular Weight: 2129.87 g/mol
• Exact Mass: 2128.56
• IUPAC Name: 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[2-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[2-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-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(C(c4ccc(C)c(C)c4)C(F)(F)F)cc3C)cc2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.Cc1cc(C(c2ccc(N)c(C)c2)C(F)(F)F)ccc1N.Cc1ccc(C(c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)c(C)c2)C(F)(F)F)cc1C.O=C=O
• InChI: InChI=1S/C38H31F9O4.C37H28F6N2O4.C19H9F3O6.C16H17F3N2.CO2/c1-5-31(48)29-15-14-28(19-30(29)34(50)51)35(37(42,43)44,38(45,46)47)27-12-10-23(11-13-27)32(49)18-24-8-9-26(17-22(24)4)33(36(39,40)41)25-7-6-20(2)21(3)16-25;1-18-6-7-21(14-19(18)2)30(36(38,39)40)22-8-13-29(20(3)15-22)45-33(48)26-12-10-24(17-28(26)34(45)49)35(4,37(41,42)43)23-9-11-25-27(16-23)32(47)44(5)31(25)46;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;1-9-7-11(3-5-13(9)20)15(16(17,18)19)12-4-6-14(21)10(2)8-12;2-1-3/h6-17,19,33H,5,18H2,1-4H3,(H,50,51);6-17,30H,1-5H3;2-7H,1H3;3-8,15H,20-21H2,1-2H3
• InChIKey: FZQUTLSCLVRJKR-UHFFFAOYSA-N
• XLogP: 25.39
• TPSA: 319.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2129.87
LogP ≤ 5	25.39
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-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[2-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[2-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?

The IUPAC name of 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[2-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[2-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione (CID 164984776) is 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[2-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[2-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione.

What is the SMILES notation for 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[2-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[2-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?

The canonical SMILES for 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[2-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[2-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-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(C(c4ccc(C)c(C)c4)C(F)(F)F)cc3C)cc2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.Cc1cc(C(c2ccc(N)c(C)c2)C(F)(F)F)ccc1N.Cc1ccc(C(c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)c(C)c2)C(F)(F)F)cc1C.O=C=O.

What is the InChIKey of 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[2-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[2-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?

The InChIKey is FZQUTLSCLVRJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F9O4.C37H28F6N2O4.C19H9F3O6.C16H17F3N2.CO2/c1-5-31(48)29-15-14-28(19-30(29)34(50)51)35(37(42,43)44,38(45,46)47)27-12-10-23(11-13-27)32(49)18-24-8-9-26(17-22(24)4)33(36(39,40)41)25-7-6-20(2)21(3)16-25;1-18-6-7-21(14-19(18)2)30(36(38,39)40)22-8-13-29(20(3)15-22)45-33(48)26-12-10-24(17-28(26)34(45)49)35(4,37(41,42)43)23-9-11-25-27(16-23)32(47)44(5)31(25)46;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;1-9-7-11(3-5-13(9)20)15(16(17,18)19)12-4-6-14(21)10(2)8-12;2-1-3/h6-17,19,33H,5,18H2,1-4H3,(H,50,51);6-17,30H,1-5H3;2-7H,1H3;3-8,15H,20-21H2,1-2H3;.

What are the key properties of 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[2-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[2-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?

4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[2-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[2-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 2129.87 g/mol, XLogP of 25.39, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[2-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-propanoylbenzoic acid;5-[2-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 164984776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).