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

C63H128F12O14Si2Ti2 — CID 158172435

IUPACtert-butyl 5-[2-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]oxypropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;ethanol;methane;titanium;titanium(4+);1,1,1-trifluoro-5-triethoxysilyl-2-(trifluoromethyl)pentan-2-ol
SMILESC.C.C.CC1CC2CC1CC2C(=O)OC(C)(C)C.CCO.CCO.CCO.CCO.CCO[Si](CCCC(O)(C(F)(F)F)C(F)(F)F)(OCC)OCC.[CH2-]C.[CH2-]C(C)(O[Si](C)(C)CCCC(O)(C(F)(F)F)C(F)(F)F)C1CC2CC1CC2C(=O)OC(C)(C)C.[CH3-].[CH3-].[Ti+4].[Ti]
InChIInChI=1S/C23H37F6O4Si.C13H22O2.C12H22F6O4Si.4C2H6O.C2H5.3CH4.2CH3.2Ti/c1-19(2,3)32-18(30)16-12-15-11-14(16)13-17(15)20(4,5)33-34(6,7)10-8-9-21(31,22(24,25)26)23(27,28)29;1-8-5-10-6-9(8)7-11(10)12(14)15-13(2,3)4;1-4-20-23(21-5-2,22-6-3)9-7-8-10(19,11(13,14)15)12(16,17)18;4*1-2-3;1-2;;;;;;;/h14-17,31H,4,8-13H2,1-3,5-7H3;8-11H,5-7H2,1-4H3;19H,4-9H2,1-3H3;4*3H,2H2,1H3;1H2,2H3;3*1H4;2*1H3;;/q-1;;;;;;;-1;;;;2*-1;;+4
InChIKeyBWAVLGUXMSWMMI-UHFFFAOYSA-N
MW1489.58 g/mol
LogP16.76
Rot. Bonds19

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

tert-butyl 5-[2-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]oxypropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;ethanol;methane;titanium;titanium(4+);1,1,1-trifluoro-5-triethoxysilyl-2-(trifluoromethyl)pentan-2-ol (PubChem CID 158172435) has the molecular formula C63H128F12O14Si2Ti2 and a molecular weight of 1489.58 g/mol. Its IUPAC name is tert-butyl 5-[2-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]oxypropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;ethanol;methane;titanium;titanium(4+);1,1,1-trifluoro-5-triethoxysilyl-2-(trifluoromethyl)pentan-2-ol.

Molecular Properties

Compound Nametert-butyl 5-[2-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]oxypropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;ethanol;methane;titanium;titanium(4+);1,1,1-trifluoro-5-triethoxysilyl-2-(trifluoromethyl)pentan-2-ol
PubChem CID158172435
Molecular FormulaC63H128F12O14Si2Ti2
Molecular Weight1489.58 g/mol
Exact Mass1488.76
IUPAC Nametert-butyl 5-[2-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]oxypropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;ethanol;methane;titanium;titanium(4+);1,1,1-trifluoro-5-triethoxysilyl-2-(trifluoromethyl)pentan-2-ol
SMILESC.C.C.CC1CC2CC1CC2C(=O)OC(C)(C)C.CCO.CCO.CCO.CCO.CCO[Si](CCCC(O)(C(F)(F)F)C(F)(F)F)(OCC)OCC.[CH2-]C.[CH2-]C(C)(O[Si](C)(C)CCCC(O)(C(F)(F)F)C(F)(F)F)C1CC2CC1CC2C(=O)OC(C)(C)C.[CH3-].[CH3-].[Ti+4].[Ti]
InChIInChI=1S/C23H37F6O4Si.C13H22O2.C12H22F6O4Si.4C2H6O.C2H5.3CH4.2CH3.2Ti/c1-19(2,3)32-18(30)16-12-15-11-14(16)13-17(15)20(4,5)33-34(6,7)10-8-9-21(31,22(24,25)26)23(27,28)29;1-8-5-10-6-9(8)7-11(10)12(14)15-13(2,3)4;1-4-20-23(21-5-2,22-6-3)9-7-8-10(19,11(13,14)15)12(16,17)18;4*1-2-3;1-2;;;;;;;/h14-17,31H,4,8-13H2,1-3,5-7H3;8-11H,5-7H2,1-4H3;19H,4-9H2,1-3H3;4*3H,2H2,1H3;1H2,2H3;3*1H4;2*1H3;;/q-1;;;;;;;-1;;;;2*-1;;+4
InChIKeyBWAVLGUXMSWMMI-UHFFFAOYSA-N
XLogP16.76
TPSA210.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001489.58
LogP ≤ 516.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[2-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]oxypropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;ethanol;methane;titanium;titanium(4+);1,1,1-trifluoro-5-triethoxysilyl-2-(trifluoromethyl)pentan-2-ol with MolForge

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Related Compounds

tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate
CID 129175526
tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate
CID 138557166
tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23520742
tert-butyl 3-(3-triethoxysilylpropylamino)propanoate
CID 22345864
2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 71169314
tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 21014921
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
(1R,2R,5S)-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 155278223
tert-butyl 2-ethylcyclopropane-1-carboxylate
CID 58558860
bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58640848
S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate
CID 59620759
(2-methyl-5-triethoxysilylpentan-2-yl)urea
CID 87282445

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]oxypropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;ethanol;methane;titanium;titanium(4+);1,1,1-trifluoro-5-triethoxysilyl-2-(trifluoromethyl)pentan-2-ol?
The IUPAC name of tert-butyl 5-[2-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]oxypropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;ethanol;methane;titanium;titanium(4+);1,1,1-trifluoro-5-triethoxysilyl-2-(trifluoromethyl)pentan-2-ol (CID 158172435) is tert-butyl 5-[2-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]oxypropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;ethanol;methane;titanium;titanium(4+);1,1,1-trifluoro-5-triethoxysilyl-2-(trifluoromethyl)pentan-2-ol.
What is the SMILES notation for tert-butyl 5-[2-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]oxypropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;ethanol;methane;titanium;titanium(4+);1,1,1-trifluoro-5-triethoxysilyl-2-(trifluoromethyl)pentan-2-ol?
The canonical SMILES for tert-butyl 5-[2-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]oxypropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;ethanol;methane;titanium;titanium(4+);1,1,1-trifluoro-5-triethoxysilyl-2-(trifluoromethyl)pentan-2-ol is C.C.C.CC1CC2CC1CC2C(=O)OC(C)(C)C.CCO.CCO.CCO.CCO.CCO[Si](CCCC(O)(C(F)(F)F)C(F)(F)F)(OCC)OCC.[CH2-]C.[CH2-]C(C)(O[Si](C)(C)CCCC(O)(C(F)(F)F)C(F)(F)F)C1CC2CC1CC2C(=O)OC(C)(C)C.[CH3-].[CH3-].[Ti+4].[Ti].
What is the InChIKey of tert-butyl 5-[2-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]oxypropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;ethanol;methane;titanium;titanium(4+);1,1,1-trifluoro-5-triethoxysilyl-2-(trifluoromethyl)pentan-2-ol?
The InChIKey is BWAVLGUXMSWMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F6O4Si.C13H22O2.C12H22F6O4Si.4C2H6O.C2H5.3CH4.2CH3.2Ti/c1-19(2,3)32-18(30)16-12-15-11-14(16)13-17(15)20(4,5)33-34(6,7)10-8-9-21(31,22(24,25)26)23(27,28)29;1-8-5-10-6-9(8)7-11(10)12(14)15-13(2,3)4;1-4-20-23(21-5-2,22-6-3)9-7-8-10(19,11(13,14)15)12(16,17)18;4*1-2-3;1-2;;;;;;;/h14-17,31H,4,8-13H2,1-3,5-7H3;8-11H,5-7H2,1-4H3;19H,4-9H2,1-3H3;4*3H,2H2,1H3;1H2,2H3;3*1H4;2*1H3;;/q-1;;;;;;;-1;;;;2*-1;;+4.
What are the key properties of tert-butyl 5-[2-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]oxypropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;ethanol;methane;titanium;titanium(4+);1,1,1-trifluoro-5-triethoxysilyl-2-(trifluoromethyl)pentan-2-ol?
tert-butyl 5-[2-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]oxypropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;ethanol;methane;titanium;titanium(4+);1,1,1-trifluoro-5-triethoxysilyl-2-(trifluoromethyl)pentan-2-ol has a molecular weight of 1489.58 g/mol, XLogP of 16.76, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[dimethyl-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]silyl]oxypropan-2-yl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methylbicyclo[2.2.1]heptane-2-carboxylate;carbanide;ethane;ethanol;methane;titanium;titanium(4+);1,1,1-trifluoro-5-triethoxysilyl-2-(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 158172435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).