1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;[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)

C113H183F23O24 — CID 159203991

IUPAC1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;[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)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/C18H25F9O4.2C16H30O2.C10H9F5.2C10H16O4.3C9H15F3O2.C6H12O2/c1-5-13(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/h9-11,29-30H,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)
InChIKeyKPQIPXZVIGVWJS-UHFFFAOYSA-N
MW2362.64 g/mol
LogP30.78
Rot. Bonds30

About 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;[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;[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 159203991) has the molecular formula C113H183F23O24 and a molecular weight of 2362.64 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;[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;[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 CID159203991
Molecular FormulaC113H183F23O24
Molecular Weight2362.64 g/mol
Exact Mass2361.27
IUPAC Name1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;[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)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/C18H25F9O4.2C16H30O2.C10H9F5.2C10H16O4.3C9H15F3O2.C6H12O2/c1-5-13(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/h9-11,29-30H,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)
InChIKeyKPQIPXZVIGVWJS-UHFFFAOYSA-N
XLogP30.78
TPSA340.76 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002362.64
LogP ≤ 530.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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;[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;[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;[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 159203991) is 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;[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;[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;[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)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;[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 KPQIPXZVIGVWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O4.2C16H30O2.C10H9F5.2C10H16O4.3C9H15F3O2.C6H12O2/c1-5-13(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/h9-11,29-30H,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;[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;[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 2362.64 g/mol, XLogP of 30.78, 30 rotatable bonds, 3 hydrogen bond donors, and 23 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;[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 159203991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).