bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

C105H165F35O16 — CID 157266590

About bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 157266590) has the molecular formula C105H165F35O16 and a molecular weight of 2348.39 g/mol. Its IUPAC name is bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 157266590
• Molecular Formula: C105H165F35O16
• Molecular Weight: 2348.39 g/mol
• Exact Mass: 2347.15
• IUPAC Name: bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
• SMILES: C.C.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(=O)OC(C)(C)C1CCCCC1)C(F)(F)F.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(=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)C(F)(F)F.CCC(C)OC1CCCCC1.CCC(C)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/2C18H25F9O4.C15H25F3O2.C13H21F3O.C10H9F5.C10H17F3O2.C10H20O.C9H15F3O2.2CH4/c2*1-5-13(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;1-5-14(4,15(16,17)18)12(19)20-13(2,3)11-9-7-6-8-10-11;1-7-8(2)11-5-9(7)4-10(11)6-12(3,17)13(14,15)16;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-3-9(2)11-10-7-5-4-6-8-10;1-5-8(3,4)7(13)14-6(2)9(10,11)12;;/h2*9-11,29-30H,5-8H2,1-4H3;11H,5-10H2,1-4H3;7-11,17H,4-6H2,1-3H3;4H,3H2,1-2H3;6H2,1-5H3;9-10H,3-8H2,1-2H3;6H,5H2,1-4H3;2*1H4
• InChIKey: AYBJAKWPDUNDNI-UHFFFAOYSA-N
• XLogP: 32.85
• TPSA: 241.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2348.39
LogP ≤ 5	32.85
H-Bond Donors ≤ 5	5
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 bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (CID 157266590) is bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

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

The canonical SMILES for bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is C.C.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(=O)OC(C)(C)C1CCCCC1)C(F)(F)F.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(=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)C(F)(F)F.CCC(C)OC1CCCCC1.CCC(C)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The InChIKey is AYBJAKWPDUNDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H25F9O4.C15H25F3O2.C13H21F3O.C10H9F5.C10H17F3O2.C10H20O.C9H15F3O2.2CH4/c2*1-5-13(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;1-5-14(4,15(16,17)18)12(19)20-13(2,3)11-9-7-6-8-10-11;1-7-8(2)11-5-9(7)4-10(11)6-12(3,17)13(14,15)16;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-3-9(2)11-10-7-5-4-6-8-10;1-5-8(3,4)7(13)14-6(2)9(10,11)12;;/h2*9-11,29-30H,5-8H2,1-4H3;11H,5-10H2,1-4H3;7-11,17H,4-6H2,1-3H3;4H,3H2,1-2H3;6H2,1-5H3;9-10H,3-8H2,1-2H3;6H,5H2,1-4H3;2*1H4.

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

bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 2348.39 g/mol, XLogP of 32.85, 26 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 157266590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).