2-amino-5-[2-(4-amino-3-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-(4-aminophenoxy)aniline;5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid;4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;methane

C107H83F12N9O27 — CID 160714384

About 2-amino-5-[2-(4-amino-3-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-(4-aminophenoxy)aniline;5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid;4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;methane

2-amino-5-[2-(4-amino-3-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-(4-aminophenoxy)aniline;5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid;4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;methane (PubChem CID 160714384) has the molecular formula C107H83F12N9O27 and a molecular weight of 2154.85 g/mol. Its IUPAC name is 2-amino-5-[2-(4-amino-3-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-(4-aminophenoxy)aniline;5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid;4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;methane.

Molecular Properties

• Compound Name: 2-amino-5-[2-(4-amino-3-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-(4-aminophenoxy)aniline;5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid;4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;methane
• PubChem CID: 160714384
• Molecular Formula: C107H83F12N9O27
• Molecular Weight: 2154.85 g/mol
• Exact Mass: 2153.52
• IUPAC Name: 2-amino-5-[2-(4-amino-3-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-(4-aminophenoxy)aniline;5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid;4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;methane
• SMILES: C.CNC(=O)c1cc(Oc2ccc(C(=O)Nc3ccc(C(c4ccc(NC)c(O)c4)(C(F)(F)F)C(F)(F)F)cc3O)c(C(=O)O)c2)ccc1C(=O)O.CNC(=O)c1cc(Oc2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)c2)ccc1C(=O)O.Nc1ccc(C(c2ccc(N)c(O)c2)(C(F)(F)F)C(F)(F)F)cc1O.Nc1ccc(Oc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21
• InChI: InChI=1S/C33H25F6N3O9.C30H24N2O8.C16H6O7.C15H12F6N2O2.C12H12N2O.CH4/c1-40-23-9-3-15(11-25(23)43)31(32(34,35)36,33(37,38)39)16-4-10-24(26(44)12-16)42-28(46)19-7-5-18(14-22(19)30(49)50)51-17-6-8-20(29(47)48)21(13-17)27(45)41-2;1-17-3-7-19(8-4-17)39-20-9-5-18(6-10-20)32-28(34)26-16-22(12-14-24(26)30(37)38)40-21-11-13-23(29(35)36)25(15-21)27(33)31-2;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)21,7-1-3-9(22)11(24)5-7)8-2-4-10(23)12(25)6-8;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;/h3-14,40,43-44H,1-2H3,(H,41,45)(H,42,46)(H,47,48)(H,49,50);3-16H,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38);1-6H;1-6,24-25H,22-23H2;1-8H,13-14H2;1H4
• InChIKey: RSGXQRZPERPJFJ-UHFFFAOYSA-N
• XLogP: 20.99
• TPSA: 595.52 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2154.85
LogP ≤ 5	20.99
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-amino-3-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-(4-aminophenoxy)aniline;5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid;4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;methane?

The IUPAC name of 2-amino-5-[2-(4-amino-3-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-(4-aminophenoxy)aniline;5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid;4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;methane (CID 160714384) is 2-amino-5-[2-(4-amino-3-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-(4-aminophenoxy)aniline;5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid;4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;methane.

What is the SMILES notation for 2-amino-5-[2-(4-amino-3-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-(4-aminophenoxy)aniline;5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid;4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;methane?

The canonical SMILES for 2-amino-5-[2-(4-amino-3-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-(4-aminophenoxy)aniline;5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid;4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;methane is C.CNC(=O)c1cc(Oc2ccc(C(=O)Nc3ccc(C(c4ccc(NC)c(O)c4)(C(F)(F)F)C(F)(F)F)cc3O)c(C(=O)O)c2)ccc1C(=O)O.CNC(=O)c1cc(Oc2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)c2)ccc1C(=O)O.Nc1ccc(C(c2ccc(N)c(O)c2)(C(F)(F)F)C(F)(F)F)cc1O.Nc1ccc(Oc2ccc(N)cc2)cc1.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.

What is the InChIKey of 2-amino-5-[2-(4-amino-3-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-(4-aminophenoxy)aniline;5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid;4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;methane?

The InChIKey is RSGXQRZPERPJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F6N3O9.C30H24N2O8.C16H6O7.C15H12F6N2O2.C12H12N2O.CH4/c1-40-23-9-3-15(11-25(23)43)31(32(34,35)36,33(37,38)39)16-4-10-24(26(44)12-16)42-28(46)19-7-5-18(14-22(19)30(49)50)51-17-6-8-20(29(47)48)21(13-17)27(45)41-2;1-17-3-7-19(8-4-17)39-20-9-5-18(6-10-20)32-28(34)26-16-22(12-14-24(26)30(37)38)40-21-11-13-23(29(35)36)25(15-21)27(33)31-2;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)21,7-1-3-9(22)11(24)5-7)8-2-4-10(23)12(25)6-8;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;/h3-14,40,43-44H,1-2H3,(H,41,45)(H,42,46)(H,47,48)(H,49,50);3-16H,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38);1-6H;1-6,24-25H,22-23H2;1-8H,13-14H2;1H4.

What are the key properties of 2-amino-5-[2-(4-amino-3-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-(4-aminophenoxy)aniline;5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid;4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;methane?

2-amino-5-[2-(4-amino-3-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-(4-aminophenoxy)aniline;5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid;4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;methane has a molecular weight of 2154.85 g/mol, XLogP of 20.99, 25 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[2-(4-amino-3-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-(4-aminophenoxy)aniline;5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid;4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;methane is sourced from PubChem (CID 160714384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).