tris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate

C81H88F62O16 — CID 91269953

IUPACtris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate
SMILESCCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/3C18H19F15O4.C10H9F5.C9H12F6O2.C8H10F6O2/c3*1-3-11(2,14(19,20)21)10(34)37-9-5-7(12(35,15(22,23)24)16(25,26)27)4-8(6-9)13(36,17(28,29)30)18(31,32)33;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15;1-3-4(2)5(15)16-6(7(9,10)11)8(12,13)14/h3*7-9,35-36H,3-6H2,1-2H3;4H,3H2,1-2H3;5H,4H2,1-3H3;4,6H,3H2,1-2H3
InChIKeyVDACVFJCSSGVMB-UHFFFAOYSA-N
MW2495.45 g/mol
LogP28.44
Rot. Bonds23

About tris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate

tris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate (PubChem CID 91269953) has the molecular formula C81H88F62O16 and a molecular weight of 2495.45 g/mol. Its IUPAC name is tris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate.

Molecular Properties

Compound Nametris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate
PubChem CID91269953
Molecular FormulaC81H88F62O16
Molecular Weight2495.45 g/mol
Exact Mass2494.51
IUPAC Nametris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate
SMILESCCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/3C18H19F15O4.C10H9F5.C9H12F6O2.C8H10F6O2/c3*1-3-11(2,14(19,20)21)10(34)37-9-5-7(12(35,15(22,23)24)16(25,26)27)4-8(6-9)13(36,17(28,29)30)18(31,32)33;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15;1-3-4(2)5(15)16-6(7(9,10)11)8(12,13)14/h3*7-9,35-36H,3-6H2,1-2H3;4H,3H2,1-2H3;5H,4H2,1-3H3;4,6H,3H2,1-2H3
InChIKeyVDACVFJCSSGVMB-UHFFFAOYSA-N
XLogP28.44
TPSA252.88 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002495.45
LogP ≤ 528.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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 tris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate?
The IUPAC name of tris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate (CID 91269953) is tris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate.
What is the SMILES notation for tris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate?
The canonical SMILES for tris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate is CCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of tris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate?
The InChIKey is VDACVFJCSSGVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H19F15O4.C10H9F5.C9H12F6O2.C8H10F6O2/c3*1-3-11(2,14(19,20)21)10(34)37-9-5-7(12(35,15(22,23)24)16(25,26)27)4-8(6-9)13(36,17(28,29)30)18(31,32)33;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15;1-3-4(2)5(15)16-6(7(9,10)11)8(12,13)14/h3*7-9,35-36H,3-6H2,1-2H3;4H,3H2,1-2H3;5H,4H2,1-3H3;4,6H,3H2,1-2H3.
What are the key properties of tris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate?
tris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate has a molecular weight of 2495.45 g/mol, XLogP of 28.44, 23 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris([3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate is sourced from PubChem (CID 91269953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).