4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;4-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;4-(4-carboxy-3-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate

C136H106F12N8O44 — CID 159834322

About 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;4-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;4-(4-carboxy-3-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate

4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;4-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;4-(4-carboxy-3-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate (PubChem CID 159834322) has the molecular formula C136H106F12N8O44 and a molecular weight of 2784.33 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;4-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;4-(4-carboxy-3-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;4-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;4-(4-carboxy-3-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate
• PubChem CID: 159834322
• Molecular Formula: C136H106F12N8O44
• Molecular Weight: 2784.33 g/mol
• Exact Mass: 2782.61
• IUPAC Name: 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;4-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;4-(4-carboxy-3-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate
• SMILES: CCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.CNc1ccc(C(c2ccc(NC(=O)c3ccc(Oc4ccc(C(=O)OC)c(C(C)=O)c4)cc3C(=O)OC)cc2)(C(F)(F)F)C(F)(F)F)cc1.COC(=O)c1cc(Oc2ccc(C(=O)O)c(C(=O)OC)c2)ccc1C(=O)O.COC(=O)c1ccc(Oc2ccc(C(=O)O)c(C(=O)OC)c2)cc1C(=O)O.COC(=O)c1ccc(Oc2ccc(C(=O)OC)c(C(=O)O)c2)cc1C(=O)O.Nc1ccc(C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21
• InChI: InChI=1S/C35H28F6N2O7.3C18H14O9.C16H18N4O3.C16H6O7.C15H12F6N2/c1-19(44)28-17-24(14-16-27(28)31(46)48-3)50-25-13-15-26(29(18-25)32(47)49-4)30(45)43-23-11-7-21(8-12-23)33(34(36,37)38,35(39,40)41)20-5-9-22(42-2)10-6-20;1-25-17(23)12-6-4-9(7-13(12)16(21)22)27-10-3-5-11(15(19)20)14(8-10)18(24)26-2;1-25-17(23)11-5-3-9(7-13(11)15(19)20)27-10-4-6-12(18(24)26-2)14(8-10)16(21)22;1-25-17(23)13-7-9(3-5-11(13)15(19)20)27-10-4-6-12(16(21)22)14(8-10)18(24)26-2;1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23;17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h5-18,42H,1-4H3,(H,43,45);3*3-8H,1-2H3,(H,19,20)(H,21,22);3-10,21H,2,11-12H2,1H3;1-6H;1-8H,22-23H2/b;;;;18-17+
• InChIKey: NNWBTPLMNHFAEV-GWXMEXOPSA-N
• XLogP: 25.50
• TPSA: 768.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 44
• Rotatable Bonds: 39
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2784.33
LogP ≤ 5	25.50
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;4-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;4-(4-carboxy-3-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate?

The IUPAC name of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;4-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;4-(4-carboxy-3-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate (CID 159834322) is 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;4-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;4-(4-carboxy-3-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate.

What is the SMILES notation for 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;4-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;4-(4-carboxy-3-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate?

The canonical SMILES for 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;4-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;4-(4-carboxy-3-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate is CCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.CNc1ccc(C(c2ccc(NC(=O)c3ccc(Oc4ccc(C(=O)OC)c(C(C)=O)c4)cc3C(=O)OC)cc2)(C(F)(F)F)C(F)(F)F)cc1.COC(=O)c1cc(Oc2ccc(C(=O)O)c(C(=O)OC)c2)ccc1C(=O)O.COC(=O)c1ccc(Oc2ccc(C(=O)O)c(C(=O)OC)c2)cc1C(=O)O.COC(=O)c1ccc(Oc2ccc(C(=O)OC)c(C(=O)O)c2)cc1C(=O)O.Nc1ccc(C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.

What is the InChIKey of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;4-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;4-(4-carboxy-3-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate?

The InChIKey is NNWBTPLMNHFAEV-GWXMEXOPSA-N. The full InChI is InChI=1S/C35H28F6N2O7.3C18H14O9.C16H18N4O3.C16H6O7.C15H12F6N2/c1-19(44)28-17-24(14-16-27(28)31(46)48-3)50-25-13-15-26(29(18-25)32(47)49-4)30(45)43-23-11-7-21(8-12-23)33(34(36,37)38,35(39,40)41)20-5-9-22(42-2)10-6-20;1-25-17(23)12-6-4-9(7-13(12)16(21)22)27-10-3-5-11(15(19)20)14(8-10)18(24)26-2;1-25-17(23)11-5-3-9(7-13(11)15(19)20)27-10-4-6-12(18(24)26-2)14(8-10)16(21)22;1-25-17(23)13-7-9(3-5-11(13)15(19)20)27-10-4-6-12(16(21)22)14(8-10)18(24)26-2;1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23;17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h5-18,42H,1-4H3,(H,43,45);3*3-8H,1-2H3,(H,19,20)(H,21,22);3-10,21H,2,11-12H2,1H3;1-6H;1-8H,22-23H2/b;;;;18-17+;;.

What are the key properties of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;4-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;4-(4-carboxy-3-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate?

4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;4-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;4-(4-carboxy-3-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate has a molecular weight of 2784.33 g/mol, XLogP of 25.50, 39 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;4-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;4-(4-carboxy-3-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-(3-carboxy-4-methoxycarbonylphenoxy)-2-methoxycarbonylbenzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 159834322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).