[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;bis([1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate)

C105H154F36O19 — CID 159703928

About [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;bis([1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate)

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;bis([1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate) (PubChem CID 159703928) has the molecular formula C105H154F36O19 and a molecular weight of 2404.30 g/mol. Its IUPAC name is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;bis([1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;bis([1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate)
• PubChem CID: 159703928
• Molecular Formula: C105H154F36O19
• Molecular Weight: 2404.30 g/mol
• Exact Mass: 2403.05
• IUPAC Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;bis([1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate)
• SMILES: CC1C2CC(C1C)C(C(C)(O)C(F)(F)F)C2.CCC(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C1CCC(C(C)(O)C(F)(F)F)CC1)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C1CCC(C(C)(O)C(F)(F)F)CC1)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CC(F)(F)C1(F)F.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C18H25F9O4.2C18H28F6O3.C12H19F3O.C10H9F5.C10H14F4O2.C10H16O4.C9H15F3O2/c1-5-13(2,16(19,20)21)12(28)31-11-7-9(14(3,29)17(22,23)24)6-10(8-11)15(4,30)18(25,26)27;2*1-6-14(2,3)13(25)27-16(5,18(22,23)24)12-9-7-11(8-10-12)15(4,26)17(19,20)21;1-6-7(2)9-4-8(6)5-10(9)11(3,16)12(13,14)15;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-4-8(2,3)7(15)16-6-5-9(11,12)10(6,13)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h9-11,29-30H,5-8H2,1-4H3;2*11-12,26H,6-10H2,1-5H3;6-10,16H,4-5H2,1-3H3;4H,3H2,1-2H3;6H,4-5H2,1-3H3;7H,4-6H2,1-3H3;6H,5H2,1-4H3
• InChIKey: MXYXVHFVYRXQHV-UHFFFAOYSA-N
• XLogP: 30.06
• TPSA: 285.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2404.30
LogP ≤ 5	30.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'Perfluorinated_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-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;bis([1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate)?

The IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;bis([1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate) (CID 159703928) is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;bis([1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate).

What is the SMILES notation for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;bis([1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate)?

The canonical SMILES for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;bis([1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate) is CC1C2CC(C1C)C(C(C)(O)C(F)(F)F)C2.CCC(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C1CCC(C(C)(O)C(F)(F)F)CC1)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C1CCC(C(C)(O)C(F)(F)F)CC1)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CC(F)(F)C1(F)F.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-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;bis([1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate)?

The InChIKey is MXYXVHFVYRXQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O4.2C18H28F6O3.C12H19F3O.C10H9F5.C10H14F4O2.C10H16O4.C9H15F3O2/c1-5-13(2,16(19,20)21)12(28)31-11-7-9(14(3,29)17(22,23)24)6-10(8-11)15(4,30)18(25,26)27;2*1-6-14(2,3)13(25)27-16(5,18(22,23)24)12-9-7-11(8-10-12)15(4,26)17(19,20)21;1-6-7(2)9-4-8(6)5-10(9)11(3,16)12(13,14)15;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-4-8(2,3)7(15)16-6-5-9(11,12)10(6,13)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h9-11,29-30H,5-8H2,1-4H3;2*11-12,26H,6-10H2,1-5H3;6-10,16H,4-5H2,1-3H3;4H,3H2,1-2H3;6H,4-5H2,1-3H3;7H,4-6H2,1-3H3;6H,5H2,1-4H3.

What are the key properties of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;bis([1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate)?

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;bis([1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate) has a molecular weight of 2404.30 g/mol, XLogP of 30.06, 27 rotatable bonds, 5 hydrogen bond donors, and 19 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-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;bis([1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate) is sourced from PubChem (CID 159703928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).