2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[2-[4-carboxy-3-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-2-methyl-1,3-benzoxazole

C121H76F42N8O18 — CID 91567070

About 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[2-[4-carboxy-3-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-2-methyl-1,3-benzoxazole

2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[2-[4-carboxy-3-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-2-methyl-1,3-benzoxazole (PubChem CID 91567070) has the molecular formula C121H76F42N8O18 and a molecular weight of 2727.89 g/mol. Its IUPAC name is 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[2-[4-carboxy-3-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-2-methyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[2-[4-carboxy-3-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-2-methyl-1,3-benzoxazole
• PubChem CID: 91567070
• Molecular Formula: C121H76F42N8O18
• Molecular Weight: 2727.89 g/mol
• Exact Mass: 2726.46
• IUPAC Name: 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[2-[4-carboxy-3-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-2-methyl-1,3-benzoxazole
• SMILES: CNC(=O)c1cc(C(c2ccc(C(=O)O)c(C(=O)Nc3cc(C(c4ccc(O)c(C)c4)(C(F)(F)F)C(F)(F)F)ccc3O)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O.Cc1cc(C(c2ccc(O)c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.Cc1ccc(C(c2ccc(-c3nc4cc(C(c5ccc6oc(C)nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)cc2)(C(F)(F)F)C(F)(F)F)cc1.Nc1cc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)ccc1O
• InChI: InChI=1S/C36H24F12N2O8.C36H20F12N2O6.C34H20F12N2O2.C15H12F6N2O2/c1-15-11-16(5-9-25(15)51)31(33(37,38)39,34(40,41)42)19-6-10-26(52)24(14-19)50-28(54)23-13-18(4-8-21(23)30(57)58)32(35(43,44)45,36(46,47)48)17-3-7-20(29(55)56)22(12-17)27(53)49-2;1-15-11-16(5-9-25(15)51)31(33(37,38)39,34(40,41)42)19-6-10-26(52)24(14-19)50-29(55)21-8-4-18(13-23(21)30(50)56)32(35(43,44)45,36(46,47)48)17-3-7-20-22(12-17)28(54)49(2)27(20)53;1-17-3-7-20(8-4-17)29(31(35,36)37,32(38,39)40)21-9-5-19(6-10-21)28-48-25-16-23(12-14-27(25)50-28)30(33(41,42)43,34(44,45)46)22-11-13-26-24(15-22)47-18(2)49-26;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/h3-14,51-52H,1-2H3,(H,49,53)(H,50,54)(H,55,56)(H,57,58);3-14,51-52H,1-2H3;3-16H,1-2H3;1-6,24-25H,22-23H2
• InChIKey: HXXVCWVTWAKLDR-UHFFFAOYSA-N
• XLogP: 31.24
• TPSA: 433.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2727.89
LogP ≤ 5	31.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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;4-[2-[4-carboxy-3-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-2-methyl-1,3-benzoxazole?

The IUPAC name of 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[2-[4-carboxy-3-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-2-methyl-1,3-benzoxazole (CID 91567070) is 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[2-[4-carboxy-3-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-2-methyl-1,3-benzoxazole.

What is the SMILES notation for 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[2-[4-carboxy-3-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-2-methyl-1,3-benzoxazole?

The canonical SMILES for 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[2-[4-carboxy-3-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-2-methyl-1,3-benzoxazole is CNC(=O)c1cc(C(c2ccc(C(=O)O)c(C(=O)Nc3cc(C(c4ccc(O)c(C)c4)(C(F)(F)F)C(F)(F)F)ccc3O)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O.Cc1cc(C(c2ccc(O)c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.Cc1ccc(C(c2ccc(-c3nc4cc(C(c5ccc6oc(C)nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)cc2)(C(F)(F)F)C(F)(F)F)cc1.Nc1cc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)ccc1O.

What is the InChIKey of 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[2-[4-carboxy-3-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-2-methyl-1,3-benzoxazole?

The InChIKey is HXXVCWVTWAKLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F12N2O8.C36H20F12N2O6.C34H20F12N2O2.C15H12F6N2O2/c1-15-11-16(5-9-25(15)51)31(33(37,38)39,34(40,41)42)19-6-10-26(52)24(14-19)50-28(54)23-13-18(4-8-21(23)30(57)58)32(35(43,44)45,36(46,47)48)17-3-7-20(29(55)56)22(12-17)27(53)49-2;1-15-11-16(5-9-25(15)51)31(33(37,38)39,34(40,41)42)19-6-10-26(52)24(14-19)50-29(55)21-8-4-18(13-23(21)30(50)56)32(35(43,44)45,36(46,47)48)17-3-7-20-22(12-17)28(54)49(2)27(20)53;1-17-3-7-20(8-4-17)29(31(35,36)37,32(38,39)40)21-9-5-19(6-10-21)28-48-25-16-23(12-14-27(25)50-28)30(33(41,42)43,34(44,45)46)22-11-13-26-24(15-22)47-18(2)49-26;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/h3-14,51-52H,1-2H3,(H,49,53)(H,50,54)(H,55,56)(H,57,58);3-14,51-52H,1-2H3;3-16H,1-2H3;1-6,24-25H,22-23H2.

What are the key properties of 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[2-[4-carboxy-3-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-2-methyl-1,3-benzoxazole?

2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[2-[4-carboxy-3-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-2-methyl-1,3-benzoxazole has a molecular weight of 2727.89 g/mol, XLogP of 31.24, 21 rotatable bonds, 12 hydrogen bond donors, and 20 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;4-[2-[4-carboxy-3-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 91567070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).