[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

C75H114F20O18 — CID 159853798

About [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (PubChem CID 159853798) has the molecular formula C75H114F20O18 and a molecular weight of 1683.68 g/mol. Its IUPAC name is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(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] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• PubChem CID: 159853798
• Molecular Formula: C75H114F20O18
• Molecular Weight: 1683.68 g/mol
• Exact Mass: 1682.77
• IUPAC Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(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)OC(C)C(F)(F)F.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)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C18H28F6O4.C10H9F5.2C10H16O4.3C9H15F3O2/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;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;3*1-5-8(3,4)7(13)14-6(2)9(10,11)12/h10-12,26-27H,6-9H2,1-5H3;4H,3H2,1-2H3;2*7H,4-6H2,1-3H3;3*6H,5H2,1-4H3
• InChIKey: NQGRLZMNJZFXRD-UHFFFAOYSA-N
• XLogP: 19.59
• TPSA: 250.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.68
LogP ≤ 5	19.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(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] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (CID 159853798) is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(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] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(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] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(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)OC(C)C(F)(F)F.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)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The InChIKey is NQGRLZMNJZFXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O4.C10H9F5.2C10H16O4.3C9H15F3O2/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;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;3*1-5-8(3,4)7(13)14-6(2)9(10,11)12/h10-12,26-27H,6-9H2,1-5H3;4H,3H2,1-2H3;2*7H,4-6H2,1-3H3;3*6H,5H2,1-4H3.

What are the key properties of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) has a molecular weight of 1683.68 g/mol, XLogP of 19.59, 22 rotatable bonds, 2 hydrogen bond donors, and 18 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-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is sourced from PubChem (CID 159853798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).