[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-4-tert-butylbenzene;[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;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate

C108H170F36O21 — CID 159997712

About [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-4-tert-butylbenzene;[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;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-4-tert-butylbenzene;[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;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate (PubChem CID 159997712) has the molecular formula C108H170F36O21 and a molecular weight of 2488.45 g/mol. Its IUPAC name is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-4-tert-butylbenzene;[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;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate.

Molecular Properties

• Compound Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-4-tert-butylbenzene;[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;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate
• PubChem CID: 159997712
• Molecular Formula: C108H170F36O21
• Molecular Weight: 2488.45 g/mol
• Exact Mass: 2487.17
• IUPAC Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-4-tert-butylbenzene;[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;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate
• SMILES: CCC(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)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(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(=O)OC(C)C(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/2C18H25F9O4.C14H25F3O3.C14H22.4C9H15F3O2.C8H13F3O2/c1-5-13(2,16(19,20)21)12(28)31-11-7-9(14(3,29)17(22,23)24)6-10(8-11)15(4,30)18(25,26)27;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;1-7-12(4,5)11(18)20-10(9(2)3)8-13(6,19)14(15,16)17;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;4*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/h2*9-11,29-30H,5-8H2,1-4H3;9-10,19H,7-8H2,1-6H3;7-11H,6H2,1-5H3;4*6H,5H2,1-4H3;5-6H,4H2,1-3H3
• InChIKey: OHTILVQBVRHXGB-UHFFFAOYSA-N
• XLogP: 32.22
• TPSA: 311.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2488.45
LogP ≤ 5	32.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-4-tert-butylbenzene;[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;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

The IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-4-tert-butylbenzene;[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;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate (CID 159997712) is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-4-tert-butylbenzene;[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;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate.

What is the SMILES notation for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-4-tert-butylbenzene;[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;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

The canonical SMILES for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-4-tert-butylbenzene;[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;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate is CCC(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)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(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(=O)OC(C)C(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-4-tert-butylbenzene;[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;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

The InChIKey is OHTILVQBVRHXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H25F9O4.C14H25F3O3.C14H22.4C9H15F3O2.C8H13F3O2/c1-5-13(2,16(19,20)21)12(28)31-11-7-9(14(3,29)17(22,23)24)6-10(8-11)15(4,30)18(25,26)27;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;1-7-12(4,5)11(18)20-10(9(2)3)8-13(6,19)14(15,16)17;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;4*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/h2*9-11,29-30H,5-8H2,1-4H3;9-10,19H,7-8H2,1-6H3;7-11H,6H2,1-5H3;4*6H,5H2,1-4H3;5-6H,4H2,1-3H3.

What are the key properties of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-4-tert-butylbenzene;[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;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-4-tert-butylbenzene;[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;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate has a molecular weight of 2488.45 g/mol, XLogP of 32.22, 33 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-4-tert-butylbenzene;[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;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate is sourced from PubChem (CID 159997712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).