bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

C103H160F32O16 — CID 158800391

IUPACbis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCC1C2CC(CC(C)(O)C(F)(F)F)C(C2)C1C.CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)OC1CCCCC1.CCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C18H25F9O4.C15H28O2.C13H21F3O.C10H9F5.C10H17F3O2.C10H20O.C9H15F3O2/c2*1-5-13(2,16(19,20)21)12(28)31-11-7-9(14(3,29)17(22,23)24)6-10(8-11)15(4,30)18(25,26)27;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-7-8(2)11-5-9(7)4-10(11)6-12(3,17)13(14,15)16;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-3-9(2)11-10-7-5-4-6-8-10;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h2*9-11,29-30H,5-8H2,1-4H3;12H,6-11H2,1-5H3;7-11,17H,4-6H2,1-3H3;4H,3H2,1-2H3;6H2,1-5H3;9-10H,3-8H2,1-2H3;6H,5H2,1-4H3
InChIKeyITKHBRUVZUYVRV-UHFFFAOYSA-N
MW2262.33 g/mol
LogP31.04
Rot. Bonds26

About bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 158800391) has the molecular formula C103H160F32O16 and a molecular weight of 2262.33 g/mol. Its IUPAC name is bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
PubChem CID158800391
Molecular FormulaC103H160F32O16
Molecular Weight2262.33 g/mol
Exact Mass2261.12
IUPAC Namebis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCC1C2CC(CC(C)(O)C(F)(F)F)C(C2)C1C.CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)OC1CCCCC1.CCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C18H25F9O4.C15H28O2.C13H21F3O.C10H9F5.C10H17F3O2.C10H20O.C9H15F3O2/c2*1-5-13(2,16(19,20)21)12(28)31-11-7-9(14(3,29)17(22,23)24)6-10(8-11)15(4,30)18(25,26)27;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-7-8(2)11-5-9(7)4-10(11)6-12(3,17)13(14,15)16;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-3-9(2)11-10-7-5-4-6-8-10;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h2*9-11,29-30H,5-8H2,1-4H3;12H,6-11H2,1-5H3;7-11,17H,4-6H2,1-3H3;4H,3H2,1-2H3;6H2,1-5H3;9-10H,3-8H2,1-2H3;6H,5H2,1-4H3
InChIKeyITKHBRUVZUYVRV-UHFFFAOYSA-N
XLogP31.04
TPSA241.88 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002262.33
LogP ≤ 531.04
H-Bond Donors ≤ 55
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 bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;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 bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (CID 158800391) is bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is CC1C2CC(CC(C)(O)C(F)(F)F)C(C2)C1C.CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)OC1CCCCC1.CCC(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The InChIKey is ITKHBRUVZUYVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H25F9O4.C15H28O2.C13H21F3O.C10H9F5.C10H17F3O2.C10H20O.C9H15F3O2/c2*1-5-13(2,16(19,20)21)12(28)31-11-7-9(14(3,29)17(22,23)24)6-10(8-11)15(4,30)18(25,26)27;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-7-8(2)11-5-9(7)4-10(11)6-12(3,17)13(14,15)16;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-3-9(2)11-10-7-5-4-6-8-10;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h2*9-11,29-30H,5-8H2,1-4H3;12H,6-11H2,1-5H3;7-11,17H,4-6H2,1-3H3;4H,3H2,1-2H3;6H2,1-5H3;9-10H,3-8H2,1-2H3;6H,5H2,1-4H3.
What are the key properties of bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 2262.33 g/mol, XLogP of 31.04, 26 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis([3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate);butan-2-yloxycyclohexane;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 158800391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).