2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,3,4-trimethylpyrrolidine-2,5-dione

C132H212F18N2O22 — CID 158591851

About 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,3,4-trimethylpyrrolidine-2,5-dione

2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,3,4-trimethylpyrrolidine-2,5-dione (PubChem CID 158591851) has the molecular formula C132H212F18N2O22 and a molecular weight of 2521.10 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,3,4-trimethylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,3,4-trimethylpyrrolidine-2,5-dione
• PubChem CID: 158591851
• Molecular Formula: C132H212F18N2O22
• Molecular Weight: 2521.10 g/mol
• Exact Mass: 2519.52
• IUPAC Name: 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,3,4-trimethylpyrrolidine-2,5-dione
• SMILES: CC1C(=O)N(C)C(=O)C1C.CC1C2CC(CC(C)(O)C(F)(F)F)C(C2)C1C.CCC(C)(C(=O)OC(C)(C)C)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(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)Oc1cc(C)cc(C(F)(F)F)c1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1
• InChI: InChI=1S/2C16H30O2.C15H19NO4.C14H17F3O2.C13H21F3O.C13H17F3O.C10H17F3O2.C10H20O2.2C9H15F3O2.C7H11NO2/c1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-5-13(3,4)12(18)19-11-7-9(2)6-10(8-11)14(15,16)17;1-7-8(2)11-5-9(7)4-10(11)6-12(3,17)13(14,15)16;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;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;1-4-5(2)7(10)8(3)6(4)9/h2*12-13H,7-11H2,1-6H3;8-11H,4-6H2,1-3H3;6-8H,5H2,1-4H3;7-11,17H,4-6H2,1-3H3;5-9,17H,4H2,1-3H3;6H2,1-5H3;7H2,1-6H3;2*6H,5H2,1-4H3;4-5H,1-3H3
• InChIKey: HUNQZGMEGXVBQJ-UHFFFAOYSA-N
• XLogP: 35.06
• TPSA: 338.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2521.10
LogP ≤ 5	35.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,3,4-trimethylpyrrolidine-2,5-dione?

The IUPAC name of 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,3,4-trimethylpyrrolidine-2,5-dione (CID 158591851) is 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,3,4-trimethylpyrrolidine-2,5-dione.

What is the SMILES notation for 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,3,4-trimethylpyrrolidine-2,5-dione?

The canonical SMILES for 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,3,4-trimethylpyrrolidine-2,5-dione is CC1C(=O)N(C)C(=O)C1C.CC1C2CC(CC(C)(O)C(F)(F)F)C(C2)C1C.CCC(C)(C(=O)OC(C)(C)C)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(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)Oc1cc(C)cc(C(F)(F)F)c1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.

What is the InChIKey of 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,3,4-trimethylpyrrolidine-2,5-dione?

The InChIKey is HUNQZGMEGXVBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H30O2.C15H19NO4.C14H17F3O2.C13H21F3O.C13H17F3O.C10H17F3O2.C10H20O2.2C9H15F3O2.C7H11NO2/c1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-5-13(3,4)12(18)19-11-7-9(2)6-10(8-11)14(15,16)17;1-7-8(2)11-5-9(7)4-10(11)6-12(3,17)13(14,15)16;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;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;1-4-5(2)7(10)8(3)6(4)9/h2*12-13H,7-11H2,1-6H3;8-11H,4-6H2,1-3H3;6-8H,5H2,1-4H3;7-11,17H,4-6H2,1-3H3;5-9,17H,4H2,1-3H3;6H2,1-5H3;7H2,1-6H3;2*6H,5H2,1-4H3;4-5H,1-3H3.

What are the key properties of 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,3,4-trimethylpyrrolidine-2,5-dione?

2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,3,4-trimethylpyrrolidine-2,5-dione has a molecular weight of 2521.10 g/mol, XLogP of 35.06, 28 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,3,4-trimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 158591851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).