[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylphenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);[1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;[1-oxo-1-(2,4,6-trifluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;(2,4,6-trifluorophenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate

C137H142F40O33 — CID 158456109

About [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylphenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);[1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;[1-oxo-1-(2,4,6-trifluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;(2,4,6-trifluorophenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate

[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylphenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);[1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;[1-oxo-1-(2,4,6-trifluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;(2,4,6-trifluorophenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate (PubChem CID 158456109) has the molecular formula C137H142F40O33 and a molecular weight of 3076.53 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylphenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);[1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;[1-oxo-1-(2,4,6-trifluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;(2,4,6-trifluorophenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

• Compound Name: [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylphenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);[1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;[1-oxo-1-(2,4,6-trifluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;(2,4,6-trifluorophenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate
• PubChem CID: 158456109
• Molecular Formula: C137H142F40O33
• Molecular Weight: 3076.53 g/mol
• Exact Mass: 3074.88
• IUPAC Name: [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylphenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);[1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;[1-oxo-1-(2,4,6-trifluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;(2,4,6-trifluorophenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate
• SMILES: CCC(C)(C)C(=O)OC(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.CCC(C)(C)C(=O)OC(C)C(=O)Oc1c(F)cc(F)cc1F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)OCC(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCC(C)(C)C(=O)Oc1c(F)c(F)c(C(=O)Oc2c(F)cc(F)cc2F)c(F)c1F.CCC(C)(C)C(=O)Oc1c(F)c(F)c(C(=O)Oc2ccc(C(C)(C)C)cc2)c(F)c1F.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1
• InChI: InChI=1S/C23H24F4O4.C19H13F7O4.2C18H20F6O6.C16H16F6O4.C15H15F5O4.C15H17F3O4.C13H17F3O/c1-7-23(5,6)21(29)31-19-17(26)15(24)14(16(25)18(19)27)20(28)30-13-10-8-12(9-11-13)22(2,3)4;1-4-19(2,3)18(28)30-16-13(25)11(23)10(12(24)14(16)26)17(27)29-15-8(21)5-7(20)6-9(15)22;2*1-4-15(2,3)12(25)28-9-7-5-8-10(9)29-13(26)16(8,6-7)14(27)30-11(17(19,20)21)18(22,23)24;1-4-14(2,3)13(24)25-8-12(23)26-11-6-9(15(17,18)19)5-10(7-11)16(20,21)22;1-5-15(3,4)14(22)23-6(2)13(21)24-12-10(19)8(17)7(16)9(18)11(12)20;1-5-15(3,4)14(20)21-8(2)13(19)22-12-10(17)6-9(16)7-11(12)18;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h8-11H,7H2,1-6H3;5-6H,4H2,1-3H3;2*7-11H,4-6H2,1-3H3;5-7H,4,8H2,1-3H3;6H,5H2,1-4H3;6-8H,5H2,1-4H3;5-9,17H,4H2,1-3H3
• InChIKey: HEOYJLYXICQBPZ-UHFFFAOYSA-N
• XLogP: 33.58
• TPSA: 441.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 38
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3076.53
LogP ≤ 5	33.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylphenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);[1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;[1-oxo-1-(2,4,6-trifluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;(2,4,6-trifluorophenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate?

The IUPAC name of [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylphenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);[1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;[1-oxo-1-(2,4,6-trifluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;(2,4,6-trifluorophenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate (CID 158456109) is [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylphenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);[1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;[1-oxo-1-(2,4,6-trifluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;(2,4,6-trifluorophenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate.

What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylphenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);[1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;[1-oxo-1-(2,4,6-trifluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;(2,4,6-trifluorophenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate?

The canonical SMILES for [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylphenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);[1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;[1-oxo-1-(2,4,6-trifluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;(2,4,6-trifluorophenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate is CCC(C)(C)C(=O)OC(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.CCC(C)(C)C(=O)OC(C)C(=O)Oc1c(F)cc(F)cc1F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)OCC(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCC(C)(C)C(=O)Oc1c(F)c(F)c(C(=O)Oc2c(F)cc(F)cc2F)c(F)c1F.CCC(C)(C)C(=O)Oc1c(F)c(F)c(C(=O)Oc2ccc(C(C)(C)C)cc2)c(F)c1F.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.

What is the InChIKey of [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylphenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);[1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;[1-oxo-1-(2,4,6-trifluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;(2,4,6-trifluorophenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate?

The InChIKey is HEOYJLYXICQBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4O4.C19H13F7O4.2C18H20F6O6.C16H16F6O4.C15H15F5O4.C15H17F3O4.C13H17F3O/c1-7-23(5,6)21(29)31-19-17(26)15(24)14(16(25)18(19)27)20(28)30-13-10-8-12(9-11-13)22(2,3)4;1-4-19(2,3)18(28)30-16-13(25)11(23)10(12(24)14(16)26)17(27)29-15-8(21)5-7(20)6-9(15)22;2*1-4-15(2,3)12(25)28-9-7-5-8-10(9)29-13(26)16(8,6-7)14(27)30-11(17(19,20)21)18(22,23)24;1-4-14(2,3)13(24)25-8-12(23)26-11-6-9(15(17,18)19)5-10(7-11)16(20,21)22;1-5-15(3,4)14(22)23-6(2)13(21)24-12-10(19)8(17)7(16)9(18)11(12)20;1-5-15(3,4)14(20)21-8(2)13(19)22-12-10(17)6-9(16)7-11(12)18;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h8-11H,7H2,1-6H3;5-6H,4H2,1-3H3;2*7-11H,4-6H2,1-3H3;5-7H,4,8H2,1-3H3;6H,5H2,1-4H3;6-8H,5H2,1-4H3;5-9,17H,4H2,1-3H3.

What are the key properties of [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylphenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);[1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;[1-oxo-1-(2,4,6-trifluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;(2,4,6-trifluorophenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate?

[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylphenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);[1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;[1-oxo-1-(2,4,6-trifluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;(2,4,6-trifluorophenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate has a molecular weight of 3076.53 g/mol, XLogP of 33.58, 38 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylphenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);[1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;[1-oxo-1-(2,4,6-trifluorophenoxy)propan-2-yl] 2,2-dimethylbutanoate;(2,4,6-trifluorophenyl) 4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 158456109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).