tert-butyl 5-[1-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]-2-methanidylpropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;methane;titanium(4+);1,1,1-trifluoro-2-methyl-5-triethoxysilylpentan-2-ol

C58H117F9O9Si2Ti — CID 160580167

About tert-butyl 5-[1-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]-2-methanidylpropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;methane;titanium(4+);1,1,1-trifluoro-2-methyl-5-triethoxysilylpentan-2-ol

tert-butyl 5-[1-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]-2-methanidylpropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;methane;titanium(4+);1,1,1-trifluoro-2-methyl-5-triethoxysilylpentan-2-ol (PubChem CID 160580167) has the molecular formula C58H117F9O9Si2Ti and a molecular weight of 1233.59 g/mol. Its IUPAC name is tert-butyl 5-[1-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]-2-methanidylpropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;methane;titanium(4+);1,1,1-trifluoro-2-methyl-5-triethoxysilylpentan-2-ol.

Molecular Properties

• Compound Name: tert-butyl 5-[1-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]-2-methanidylpropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;methane;titanium(4+);1,1,1-trifluoro-2-methyl-5-triethoxysilylpentan-2-ol
• PubChem CID: 160580167
• Molecular Formula: C58H117F9O9Si2Ti
• Molecular Weight: 1233.59 g/mol
• Exact Mass: 1232.76
• IUPAC Name: tert-butyl 5-[1-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]-2-methanidylpropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;methane;titanium(4+);1,1,1-trifluoro-2-methyl-5-triethoxysilylpentan-2-ol
• SMILES: C.C.C.C.C.CC1CC2CC1CC2C(=O)OC(C)(C)C.CCO[Si](CCCC(C)(O)C(F)(F)F)(OCC)OCC.[CH2-]C.[CH2-]C(C)(C[Si](C)(C)CCCC(O)(C(F)(F)F)C(F)(F)F)C1CC2CC1CC2C(=O)OC(C)(C)C.[CH3-].[CH3-].[Ti+4]
• InChI: InChI=1S/C24H39F6O3Si.C13H22O2.C12H25F3O4Si.C2H5.5CH4.2CH3.Ti/c1-20(2,3)33-19(31)17-12-16-11-15(17)13-18(16)21(4,5)14-34(6,7)10-8-9-22(32,23(25,26)27)24(28,29)30;1-8-5-10-6-9(8)7-11(10)12(14)15-13(2,3)4;1-5-17-20(18-6-2,19-7-3)10-8-9-11(4,16)12(13,14)15;1-2;;;;;;;;/h15-18,32H,4,8-14H2,1-3,5-7H3;8-11H,5-7H2,1-4H3;16H,5-10H2,1-4H3;1H2,2H3;5*1H4;2*1H3;/q-1;;;-1;;;;;;2*-1;+4
• InChIKey: RBRFXIIXABNQQJ-UHFFFAOYSA-N
• XLogP: 18.23
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1233.59
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]-2-methanidylpropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;methane;titanium(4+);1,1,1-trifluoro-2-methyl-5-triethoxysilylpentan-2-ol?

The IUPAC name of tert-butyl 5-[1-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]-2-methanidylpropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;methane;titanium(4+);1,1,1-trifluoro-2-methyl-5-triethoxysilylpentan-2-ol (CID 160580167) is tert-butyl 5-[1-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]-2-methanidylpropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;methane;titanium(4+);1,1,1-trifluoro-2-methyl-5-triethoxysilylpentan-2-ol.

What is the SMILES notation for tert-butyl 5-[1-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]-2-methanidylpropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;methane;titanium(4+);1,1,1-trifluoro-2-methyl-5-triethoxysilylpentan-2-ol?

The canonical SMILES for tert-butyl 5-[1-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]-2-methanidylpropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;methane;titanium(4+);1,1,1-trifluoro-2-methyl-5-triethoxysilylpentan-2-ol is C.C.C.C.C.CC1CC2CC1CC2C(=O)OC(C)(C)C.CCO[Si](CCCC(C)(O)C(F)(F)F)(OCC)OCC.[CH2-]C.[CH2-]C(C)(C[Si](C)(C)CCCC(O)(C(F)(F)F)C(F)(F)F)C1CC2CC1CC2C(=O)OC(C)(C)C.[CH3-].[CH3-].[Ti+4].

What is the InChIKey of tert-butyl 5-[1-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]-2-methanidylpropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;methane;titanium(4+);1,1,1-trifluoro-2-methyl-5-triethoxysilylpentan-2-ol?

The InChIKey is RBRFXIIXABNQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F6O3Si.C13H22O2.C12H25F3O4Si.C2H5.5CH4.2CH3.Ti/c1-20(2,3)33-19(31)17-12-16-11-15(17)13-18(16)21(4,5)14-34(6,7)10-8-9-22(32,23(25,26)27)24(28,29)30;1-8-5-10-6-9(8)7-11(10)12(14)15-13(2,3)4;1-5-17-20(18-6-2,19-7-3)10-8-9-11(4,16)12(13,14)15;1-2;;;;;;;;/h15-18,32H,4,8-14H2,1-3,5-7H3;8-11H,5-7H2,1-4H3;16H,5-10H2,1-4H3;1H2,2H3;5*1H4;2*1H3;/q-1;;;-1;;;;;;2*-1;+4.

What are the key properties of tert-butyl 5-[1-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]-2-methanidylpropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;methane;titanium(4+);1,1,1-trifluoro-2-methyl-5-triethoxysilylpentan-2-ol?

tert-butyl 5-[1-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]-2-methanidylpropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;methane;titanium(4+);1,1,1-trifluoro-2-methyl-5-triethoxysilylpentan-2-ol has a molecular weight of 1233.59 g/mol, XLogP of 18.23, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[1-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]-2-methanidylpropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;methane;titanium(4+);1,1,1-trifluoro-2-methyl-5-triethoxysilylpentan-2-ol is sourced from PubChem (CID 160580167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).