[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

C125H212F26O19 — CID 157450872

About [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (PubChem CID 157450872) has the molecular formula C125H212F26O19 and a molecular weight of 2513.00 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-2,3,4,5,6-pentafluorobenzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

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-2,3,4,5,6-pentafluorobenzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• PubChem CID: 157450872
• Molecular Formula: C125H212F26O19
• Molecular Weight: 2513.00 g/mol
• Exact Mass: 2511.52
• IUPAC Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• SMILES: C.C.C.C.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)C.CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.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)OCC(F)(F)F.CCC(C)c1c(F)c(F)c(F)c(F)c1F.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1
• InChI: InChI=1S/C18H25F9O4.C16H30O2.C15H28O2.C13H17F3O.C13H24O2.C10H9F5.C10H20O2.2C9H15F3O2.C8H13F3O2.4CH4/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;1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-7-10(5,6)8(11)12-9(2,3)4;2*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-7(2,3)6(12)13-5-8(9,10)11;;;;/h9-11,29-30H,5-8H2,1-4H3;12-13H,7-11H2,1-6H3;12H,6-11H2,1-5H3;5-9,17H,4H2,1-3H3;5-10H2,1-4H3;4H,3H2,1-2H3;7H2,1-6H3;2*6H,5H2,1-4H3;4-5H2,1-3H3;4*1H4
• InChIKey: BSUCEDAAXHXNNF-UHFFFAOYSA-N
• XLogP: 39.04
• TPSA: 271.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2513.00
LogP ≤ 5	39.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-2,3,4,5,6-pentafluorobenzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

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-2,3,4,5,6-pentafluorobenzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (CID 157450872) is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

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-2,3,4,5,6-pentafluorobenzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

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-2,3,4,5,6-pentafluorobenzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is C.C.C.C.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)C.CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.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)OCC(F)(F)F.CCC(C)c1c(F)c(F)c(F)c(F)c1F.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.

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-2,3,4,5,6-pentafluorobenzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The InChIKey is BSUCEDAAXHXNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O4.C16H30O2.C15H28O2.C13H17F3O.C13H24O2.C10H9F5.C10H20O2.2C9H15F3O2.C8H13F3O2.4CH4/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;1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-7-10(5,6)8(11)12-9(2,3)4;2*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-7(2,3)6(12)13-5-8(9,10)11;;;;/h9-11,29-30H,5-8H2,1-4H3;12-13H,7-11H2,1-6H3;12H,6-11H2,1-5H3;5-9,17H,4H2,1-3H3;5-10H2,1-4H3;4H,3H2,1-2H3;7H2,1-6H3;2*6H,5H2,1-4H3;4-5H2,1-3H3;4*1H4.

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-2,3,4,5,6-pentafluorobenzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) has a molecular weight of 2513.00 g/mol, XLogP of 39.04, 33 rotatable bonds, 3 hydrogen bond donors, and 19 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-2,3,4,5,6-pentafluorobenzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is sourced from PubChem (CID 157450872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).