[4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate

C96H113F57O14 — CID 91157683

About [4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate

[4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 91157683) has the molecular formula C96H113F57O14 and a molecular weight of 2573.83 g/mol. Its IUPAC name is [4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate
• PubChem CID: 91157683
• Molecular Formula: C96H113F57O14
• Molecular Weight: 2573.83 g/mol
• Exact Mass: 2572.72
• IUPAC Name: [4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate
• SMILES: CC1C2CC(C1CC(C)(C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.CCC(CC(C)(OC(=O)C(C1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(OO)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCOCOC(CC1CC2CC1C(CC(C)(C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C2C)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C33H40F18O4.C32H37F21O5.C31H36F18O5/c1-4-26(31(43,44)45,21(55-53)25-12-16-9-17(13-25)11-18(10-16)14-25)15-23(2,28(34,35)36)54-22(52)27(32(46,47)48,33(49,50)51)20-7-5-19(6-8-20)24(3,29(37,38)39)30(40,41)42;1-4-56-13-57-23(27(36,37)38,28(39,40)41)11-16-9-15-10-19(16)20(14(15)2)12-22(3,26(33,34)35)21(54)58-25(31(48,49)50,32(51,52)53)18-7-5-17(6-8-18)24(55,29(42,43)44)30(45,46)47;1-13-14-10-18(23(11-14,27(35,36)37)20(51)53-21(2,3)4)17(13)12-22(5,26(32,33)34)19(50)54-25(30(44,45)46,31(47,48)49)16-8-6-15(7-9-16)24(52,28(38,39)40)29(41,42)43/h16-21,53H,4-15H2,1-3H3;14-20,55H,4-13H2,1-3H3;13-18,52H,6-12H2,1-5H3
• InChIKey: JSWONZPUUPLLBX-UHFFFAOYSA-N
• XLogP: 33.70
• TPSA: 193.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2573.83
LogP ≤ 5	33.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

The IUPAC name of [4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate (CID 91157683) is [4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate.

What is the SMILES notation for [4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

The canonical SMILES for [4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate is CC1C2CC(C1CC(C)(C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.CCC(CC(C)(OC(=O)C(C1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(OO)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCOCOC(CC1CC2CC1C(CC(C)(C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C2C)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

The InChIKey is JSWONZPUUPLLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F18O4.C32H37F21O5.C31H36F18O5/c1-4-26(31(43,44)45,21(55-53)25-12-16-9-17(13-25)11-18(10-16)14-25)15-23(2,28(34,35)36)54-22(52)27(32(46,47)48,33(49,50)51)20-7-5-19(6-8-20)24(3,29(37,38)39)30(40,41)42;1-4-56-13-57-23(27(36,37)38,28(39,40)41)11-16-9-15-10-19(16)20(14(15)2)12-22(3,26(33,34)35)21(54)58-25(31(48,49)50,32(51,52)53)18-7-5-17(6-8-18)24(55,29(42,43)44)30(45,46)47;1-13-14-10-18(23(11-14,27(35,36)37)20(51)53-21(2,3)4)17(13)12-22(5,26(32,33)34)19(50)54-25(30(44,45)46,31(47,48)49)16-8-6-15(7-9-16)24(52,28(38,39)40)29(41,42)43/h16-21,53H,4-15H2,1-3H3;14-20,55H,4-13H2,1-3H3;13-18,52H,6-12H2,1-5H3.

What are the key properties of [4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

[4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 2573.83 g/mol, XLogP of 33.70, 29 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-adamantyl(hydroperoxy)methyl]-1,1,1-trifluoro-2-methyl-4-(trifluoromethyl)hexan-2-yl] 3,3,3-trifluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]-2-(trifluoromethyl)propanoate;tert-butyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 91157683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).