1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate

C152H241F35O34 — CID 158846310

About 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate

1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate (PubChem CID 158846310) has the molecular formula C152H241F35O34 and a molecular weight of 3277.50 g/mol. Its IUPAC name is 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate.

Molecular Properties

• Compound Name: 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate
• PubChem CID: 158846310
• Molecular Formula: C152H241F35O34
• Molecular Weight: 3277.50 g/mol
• Exact Mass: 3275.66
• IUPAC Name: 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)O.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)OC1C(=O)OC2CCCC21.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC(C)C(F)(F)F.CCC(C)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/2C18H25F9O4.2C16H30O2.C13H20O4.C10H9F5.2C10H16O4.3C9H15F3O2.C8H13F3O2.C6H12O2/c2*1-5-13(2,3)12(28)31-11-7-9(14(4,29)16(19,20)21)6-10(8-11)15(30,17(22,23)24)18(25,26)27;2*1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;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;1-4-5(2)7(12)13-6(3)8(9,10)11;1-4-6(2,3)5(7)8/h2*9-11,29-30H,5-8H2,1-4H3;2*12-13H,7-11H2,1-6H3;8-10H,4-7H2,1-3H3;4H,3H2,1-2H3;2*7H,4-6H2,1-3H3;3*6H,5H2,1-4H3;5-6H,4H2,1-3H3;4H2,1-3H3,(H,7,8)
• InChIKey: IYWNMWGRIHRUIJ-UHFFFAOYSA-N
• XLogP: 40.28
• TPSA: 486.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 41
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3277.50
LogP ≤ 5	40.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

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 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

The IUPAC name of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate (CID 158846310) is 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate.

What is the SMILES notation for 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

The canonical SMILES for 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate is CCC(C)(C)C(=O)O.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)OC1C(=O)OC2CCCC21.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC(C)C(F)(F)F.CCC(C)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

The InChIKey is IYWNMWGRIHRUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H25F9O4.2C16H30O2.C13H20O4.C10H9F5.2C10H16O4.3C9H15F3O2.C8H13F3O2.C6H12O2/c2*1-5-13(2,3)12(28)31-11-7-9(14(4,29)16(19,20)21)6-10(8-11)15(30,17(22,23)24)18(25,26)27;2*1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;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;1-4-5(2)7(12)13-6(3)8(9,10)11;1-4-6(2,3)5(7)8/h2*9-11,29-30H,5-8H2,1-4H3;2*12-13H,7-11H2,1-6H3;8-10H,4-7H2,1-3H3;4H,3H2,1-2H3;2*7H,4-6H2,1-3H3;3*6H,5H2,1-4H3;5-6H,4H2,1-3H3;4H2,1-3H3,(H,7,8).

What are the key properties of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate has a molecular weight of 3277.50 g/mol, XLogP of 40.28, 41 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate is sourced from PubChem (CID 158846310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).