1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane

C86H132F24O11 — CID 159656414

IUPAC1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane
SMILESC.C.C.C.C.C.C.C.CCC(C)c1ccc(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(C(OC(C)OCCC2CCCCC2)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(C(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H32F6O2.C19H24F6O3.2C18H22F6O3.8CH4/c1-4-16(2)19-10-12-20(13-11-19)21(22(24,25)26,23(27,28)29)31-17(3)30-15-14-18-8-6-5-7-9-18;1-6-12(2)13-7-9-14(10-8-13)17(18(20,21)22,19(23,24)25)27-11-15(26)28-16(3,4)5;2*1-6-11(2)12-7-9-13(10-8-12)16(17(19,20)21,18(22,23)24)27-14(25)26-15(3,4)5;;;;;;;;/h10-13,16-18H,4-9,14-15H2,1-3H3;7-10,12H,6,11H2,1-5H3;2*7-11H,6H2,1-5H3;8*1H4
InChIKeyMSFVAARYFRYHRK-UHFFFAOYSA-N
MW1797.94 g/mol
LogP31.78
Rot. Bonds23

About 1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane

1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane (PubChem CID 159656414) has the molecular formula C86H132F24O11 and a molecular weight of 1797.94 g/mol. Its IUPAC name is 1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane.

Molecular Properties

Compound Name1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane
PubChem CID159656414
Molecular FormulaC86H132F24O11
Molecular Weight1797.94 g/mol
Exact Mass1796.94
IUPAC Name1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane
SMILESC.C.C.C.C.C.C.C.CCC(C)c1ccc(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(C(OC(C)OCCC2CCCCC2)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(C(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H32F6O2.C19H24F6O3.2C18H22F6O3.8CH4/c1-4-16(2)19-10-12-20(13-11-19)21(22(24,25)26,23(27,28)29)31-17(3)30-15-14-18-8-6-5-7-9-18;1-6-12(2)13-7-9-14(10-8-13)17(18(20,21)22,19(23,24)25)27-11-15(26)28-16(3,4)5;2*1-6-11(2)12-7-9-13(10-8-12)16(17(19,20)21,18(22,23)24)27-14(25)26-15(3,4)5;;;;;;;;/h10-13,16-18H,4-9,14-15H2,1-3H3;7-10,12H,6,11H2,1-5H3;2*7-11H,6H2,1-5H3;8*1H4
InChIKeyMSFVAARYFRYHRK-UHFFFAOYSA-N
XLogP31.78
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001797.94
LogP ≤ 531.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane 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-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane?
The IUPAC name of 1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane (CID 159656414) is 1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane.
What is the SMILES notation for 1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane?
The canonical SMILES for 1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane is C.C.C.C.C.C.C.C.CCC(C)c1ccc(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(C(OC(C)OCCC2CCCCC2)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(C(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane?
The InChIKey is MSFVAARYFRYHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F6O2.C19H24F6O3.2C18H22F6O3.8CH4/c1-4-16(2)19-10-12-20(13-11-19)21(22(24,25)26,23(27,28)29)31-17(3)30-15-14-18-8-6-5-7-9-18;1-6-12(2)13-7-9-14(10-8-13)17(18(20,21)22,19(23,24)25)27-11-15(26)28-16(3,4)5;2*1-6-11(2)12-7-9-13(10-8-12)16(17(19,20)21,18(22,23)24)27-14(25)26-15(3,4)5;;;;;;;;/h10-13,16-18H,4-9,14-15H2,1-3H3;7-10,12H,6,11H2,1-5H3;2*7-11H,6H2,1-5H3;8*1H4.
What are the key properties of 1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane?
1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane has a molecular weight of 1797.94 g/mol, XLogP of 31.78, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[2-[1-(2-cyclohexylethoxy)ethoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;bis([2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate);tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;methane is sourced from PubChem (CID 159656414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).