1-tert-butyl-4-(2-methylbutan-2-yl)benzene;tris([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate

C118H182F42O23 — CID 158347081

About 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;tris([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate

1-tert-butyl-4-(2-methylbutan-2-yl)benzene;tris([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate (PubChem CID 158347081) has the molecular formula C118H182F42O23 and a molecular weight of 2766.65 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;tris([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate.

Molecular Properties

• Compound Name: 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;tris([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate
• PubChem CID: 158347081
• Molecular Formula: C118H182F42O23
• Molecular Weight: 2766.65 g/mol
• Exact Mass: 2765.24
• IUPAC Name: 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;tris([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C(C)C.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)c1ccc(C(C)(C)C)cc1.CCC(C)C(=O)OC(C)C(F)(F)F
• InChI: InChI=1S/3C18H25F9O4.C15H24.C14H25F3O3.3C9H15F3O2.C8H13F3O2/c3*1-5-13(2,3)12(28)31-11-7-9(14(4,29)16(19,20)21)6-10(8-11)15(30,17(22,23)24)18(25,26)27;1-7-15(5,6)13-10-8-12(9-11-13)14(2,3)4;1-7-12(4,5)11(18)20-10(9(2)3)8-13(6,19)14(15,16)17;3*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-5(2)7(12)13-6(3)8(9,10)11/h3*9-11,29-30H,5-8H2,1-4H3;8-11H,7H2,1-6H3;9-10,19H,7-8H2,1-6H3;3*6H,5H2,1-4H3;5-6H,4H2,1-3H3
• InChIKey: GRWDHIQBVMYQIV-UHFFFAOYSA-N
• XLogP: 34.40
• TPSA: 352.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2766.65
LogP ≤ 5	34.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;tris([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

The IUPAC name of 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;tris([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate (CID 158347081) is 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;tris([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate.

What is the SMILES notation for 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;tris([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

The canonical SMILES for 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;tris([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate is CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C(C)C.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)c1ccc(C(C)(C)C)cc1.CCC(C)C(=O)OC(C)C(F)(F)F.

What is the InChIKey of 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;tris([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

The InChIKey is GRWDHIQBVMYQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H25F9O4.C15H24.C14H25F3O3.3C9H15F3O2.C8H13F3O2/c3*1-5-13(2,3)12(28)31-11-7-9(14(4,29)16(19,20)21)6-10(8-11)15(30,17(22,23)24)18(25,26)27;1-7-15(5,6)13-10-8-12(9-11-13)14(2,3)4;1-7-12(4,5)11(18)20-10(9(2)3)8-13(6,19)14(15,16)17;3*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-5(2)7(12)13-6(3)8(9,10)11/h3*9-11,29-30H,5-8H2,1-4H3;8-11H,7H2,1-6H3;9-10,19H,7-8H2,1-6H3;3*6H,5H2,1-4H3;5-6H,4H2,1-3H3.

What are the key properties of 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;tris([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

1-tert-butyl-4-(2-methylbutan-2-yl)benzene;tris([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate has a molecular weight of 2766.65 g/mol, XLogP of 34.40, 35 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;tris([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate is sourced from PubChem (CID 158347081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).