[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

C66H96F20O16 — CID 159946431

About [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (PubChem CID 159946431) has the molecular formula C66H96F20O16 and a molecular weight of 1525.44 g/mol. Its IUPAC name is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• PubChem CID: 159946431
• Molecular Formula: C66H96F20O16
• Molecular Weight: 1525.44 g/mol
• Exact Mass: 1524.64
• IUPAC Name: [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• SMILES: 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)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)c1c(F)c(F)c(F)c(F)c1F.CCC(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
• InChI: InChI=1S/C17H23F9O4.C11H11F5.2C10H16O4.2C9H15F3O2/c1-4-8(2)12(27)30-11-6-9(13(3,28)15(18,19)20)5-10(7-11)14(29,16(21,22)23)17(24,25)26;1-4-11(2,3)5-6(12)8(14)10(16)9(15)7(5)13;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;2*1-5-8(3,4)7(13)14-6(2)9(10,11)12/h8-11,28-29H,4-7H2,1-3H3;4H2,1-3H3;2*7H,4-6H2,1-3H3;2*6H,5H2,1-4H3
• InChIKey: OBNWNAULWLAJQL-UHFFFAOYSA-N
• XLogP: 17.00
• TPSA: 224.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1525.44
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (CID 159946431) is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

What is the SMILES notation for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The canonical SMILES for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is 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)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)c1c(F)c(F)c(F)c(F)c1F.CCC(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.

What is the InChIKey of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The InChIKey is OBNWNAULWLAJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F9O4.C11H11F5.2C10H16O4.2C9H15F3O2/c1-4-8(2)12(27)30-11-6-9(13(3,28)15(18,19)20)5-10(7-11)14(29,16(21,22)23)17(24,25)26;1-4-11(2,3)5-6(12)8(14)10(16)9(15)7(5)13;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;2*1-5-8(3,4)7(13)14-6(2)9(10,11)12/h8-11,28-29H,4-7H2,1-3H3;4H2,1-3H3;2*7H,4-6H2,1-3H3;2*6H,5H2,1-4H3.

What are the key properties of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) has a molecular weight of 1525.44 g/mol, XLogP of 17.00, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is sourced from PubChem (CID 159946431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).