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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

C131H208F32O28 — CID 158380571

IUPAC1-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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
SMILESCCC(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)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)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C18H25F9O4.2C16H30O2.C10H9F5.2C10H16O4.3C9H15F3O2.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;1-3-4(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;1-4-6(2,3)5(7)8/h2*9-11,29-30H,5-8H2,1-4H3;2*12-13H,7-11H2,1-6H3;4H,3H2,1-2H3;2*7H,4-6H2,1-3H3;3*6H,5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyGVSVALJZWJWOQV-UHFFFAOYSA-N
MW2839.01 g/mol
LogP35.70
Rot. Bonds35

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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (PubChem CID 158380571) has the molecular formula C131H208F32O28 and a molecular weight of 2839.01 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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

Molecular Properties

Compound Name1-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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
PubChem CID158380571
Molecular FormulaC131H208F32O28
Molecular Weight2839.01 g/mol
Exact Mass2837.43
IUPAC Name1-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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
SMILESCCC(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)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)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C18H25F9O4.2C16H30O2.C10H9F5.2C10H16O4.3C9H15F3O2.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;1-3-4(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;1-4-6(2,3)5(7)8/h2*9-11,29-30H,5-8H2,1-4H3;2*12-13H,7-11H2,1-6H3;4H,3H2,1-2H3;2*7H,4-6H2,1-3H3;3*6H,5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyGVSVALJZWJWOQV-UHFFFAOYSA-N
XLogP35.70
TPSA407.52 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds35
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002839.01
LogP ≤ 535.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

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'}

Analyze 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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) with MolForge

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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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?
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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (CID 158380571) 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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).
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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?
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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) 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)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)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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?
The InChIKey is GVSVALJZWJWOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H25F9O4.2C16H30O2.C10H9F5.2C10H16O4.3C9H15F3O2.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;1-3-4(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;1-4-6(2,3)5(7)8/h2*9-11,29-30H,5-8H2,1-4H3;2*12-13H,7-11H2,1-6H3;4H,3H2,1-2H3;2*7H,4-6H2,1-3H3;3*6H,5H2,1-4H3;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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?
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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) has a molecular weight of 2839.01 g/mol, XLogP of 35.70, 35 rotatable bonds, 5 hydrogen bond donors, and 27 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);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is sourced from PubChem (CID 158380571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).