2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione;methane;hydroxide

C99H71F18N6O26- — CID 158110220

About 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione;methane;hydroxide

2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione;methane;hydroxide (PubChem CID 158110220) has the molecular formula C99H71F18N6O26- and a molecular weight of 2102.64 g/mol. Its IUPAC name is 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione;methane;hydroxide.

Molecular Properties

• Compound Name: 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione;methane;hydroxide
• PubChem CID: 158110220
• Molecular Formula: C99H71F18N6O26-
• Molecular Weight: 2102.64 g/mol
• Exact Mass: 2101.41
• IUPAC Name: 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione;methane;hydroxide
• SMILES: C.C.CNC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(O)c(C)c4)(C(F)(F)F)C(F)(F)F)ccc3O)c(C(=O)O)c2)cc1C(=O)O.Cc1cc(C(c2ccc(O)c(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.Nc1cc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)ccc1O.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.[OH-]
• InChI: InChI=1S/C33H24F6N2O9.C33H20F6N2O7.C16H6O7.C15H12F6N2O2.2CH4.H2O/c1-15-11-16(3-9-25(15)42)31(32(34,35)36,33(37,38)39)17-4-10-26(43)24(12-17)41-28(45)21-8-6-19(14-23(21)30(48)49)50-18-5-7-20(27(44)40-2)22(13-18)29(46)47;1-15-11-16(3-9-25(15)42)31(32(34,35)36,33(37,38)39)17-4-10-26(43)24(12-17)41-29(46)21-8-6-19(14-23(21)30(41)47)48-18-5-7-20-22(13-18)28(45)40(2)27(20)44;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)21,7-1-3-11(24)9(22)5-7)8-2-4-12(25)10(23)6-8;;;/h3-14,42-43H,1-2H3,(H,40,44)(H,41,45)(H,46,47)(H,48,49);3-14,42-43H,1-2H3;1-6H;1-6,24-25H,22-23H2;2*1H4;1H2/p-1
• InChIKey: ZADNONVIOLVGJR-UHFFFAOYSA-M
• XLogP: 20.12
• TPSA: 525.41 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2102.64
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione;methane;hydroxide (CID 158110220) is 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione;methane;hydroxide.

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

The canonical SMILES for 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione;methane;hydroxide is C.C.CNC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(O)c(C)c4)(C(F)(F)F)C(F)(F)F)ccc3O)c(C(=O)O)c2)cc1C(=O)O.Cc1cc(C(c2ccc(O)c(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.Nc1cc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)ccc1O.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.[OH-].

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

The InChIKey is ZADNONVIOLVGJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H24F6N2O9.C33H20F6N2O7.C16H6O7.C15H12F6N2O2.2CH4.H2O/c1-15-11-16(3-9-25(15)42)31(32(34,35)36,33(37,38)39)17-4-10-26(43)24(12-17)41-28(45)21-8-6-19(14-23(21)30(48)49)50-18-5-7-20(27(44)40-2)22(13-18)29(46)47;1-15-11-16(3-9-25(15)42)31(32(34,35)36,33(37,38)39)17-4-10-26(43)24(12-17)41-29(46)21-8-6-19(14-23(21)30(41)47)48-18-5-7-20-22(13-18)28(45)40(2)27(20)44;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)21,7-1-3-11(24)9(22)5-7)8-2-4-12(25)10(23)6-8;;;/h3-14,42-43H,1-2H3,(H,40,44)(H,41,45)(H,46,47)(H,48,49);3-14,42-43H,1-2H3;1-6H;1-6,24-25H,22-23H2;2*1H4;1H2/p-1.

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

2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione;methane;hydroxide has a molecular weight of 2102.64 g/mol, XLogP of 20.12, 18 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione;methane;hydroxide is sourced from PubChem (CID 158110220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).