[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

C64H105F15O13 — CID 160534772

About [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (PubChem CID 160534772) has the molecular formula C64H105F15O13 and a molecular weight of 1367.50 g/mol. Its IUPAC name is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
• PubChem CID: 160534772
• Molecular Formula: C64H105F15O13
• Molecular Weight: 1367.50 g/mol
• Exact Mass: 1366.73
• IUPAC Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C1CCCCC1.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(C)(O)C(F)(F)F.CCC(C)(C)C(=O)OCCCC(C)(O)C(F)(F)F
• InChI: InChI=1S/C18H28F6O4.C17H27F3O3.C17H29F3O3.C12H21F3O3/c1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-5-15(2,3)14(21)23-13-8-10-6-11(13)7-12(10)9-16(4,22)17(18,19)20;1-5-15(2,3)14(21)23-13(12-9-7-6-8-10-12)11-16(4,22)17(18,19)20;1-5-10(2,3)9(16)18-8-6-7-11(4,17)12(13,14)15/h10-12,26-27H,6-9H2,1-5H3;10-13,22H,5-9H2,1-4H3;12-13,22H,5-11H2,1-4H3;17H,5-8H2,1-4H3
• InChIKey: QVZWPSUUCJMKEO-UHFFFAOYSA-N
• XLogP: 16.14
• TPSA: 206.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.50
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?

The IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (CID 160534772) is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.

What is the SMILES notation for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?

The canonical SMILES for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C1CCCCC1.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(C)(O)C(F)(F)F.CCC(C)(C)C(=O)OCCCC(C)(O)C(F)(F)F.

What is the InChIKey of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?

The InChIKey is QVZWPSUUCJMKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O4.C17H27F3O3.C17H29F3O3.C12H21F3O3/c1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-5-15(2,3)14(21)23-13-8-10-6-11(13)7-12(10)9-16(4,22)17(18,19)20;1-5-15(2,3)14(21)23-13(12-9-7-6-8-10-12)11-16(4,22)17(18,19)20;1-5-10(2,3)9(16)18-8-6-7-11(4,17)12(13,14)15/h10-12,26-27H,6-9H2,1-5H3;10-13,22H,5-9H2,1-4H3;12-13,22H,5-11H2,1-4H3;17H,5-8H2,1-4H3.

What are the key properties of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate has a molecular weight of 1367.50 g/mol, XLogP of 16.14, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 160534772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).