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;carbanide;ethane;titanium(4+)

C28H50F6O3SiTi — CID 59734872

IUPACtert-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;carbanide;ethane;titanium(4+)
SMILES[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]
InChIInChI=1S/C24H39F6O3Si.C2H5.2CH3.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;1-2;;;/h15-18,32H,4,8-14H2,1-3,5-7H3;1H2,2H3;2*1H3;/q4*-1;+4
InChIKeySNUYGDRFQSJQAZ-UHFFFAOYSA-N
MW624.65 g/mol
LogP8.91
Rot. Bonds8

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;carbanide;ethane;titanium(4+)

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;carbanide;ethane;titanium(4+) (PubChem CID 59734872) has the molecular formula C28H50F6O3SiTi and a molecular weight of 624.65 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;carbanide;ethane;titanium(4+).

Molecular Properties

Compound Nametert-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;carbanide;ethane;titanium(4+)
PubChem CID59734872
Molecular FormulaC28H50F6O3SiTi
Molecular Weight624.65 g/mol
Exact Mass624.29
IUPAC Nametert-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;carbanide;ethane;titanium(4+)
SMILES[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]
InChIInChI=1S/C24H39F6O3Si.C2H5.2CH3.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;1-2;;;/h15-18,32H,4,8-14H2,1-3,5-7H3;1H2,2H3;2*1H3;/q4*-1;+4
InChIKeySNUYGDRFQSJQAZ-UHFFFAOYSA-N
XLogP8.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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;carbanide;ethane;titanium(4+) with MolForge

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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;carbanide;ethane;titanium(4+)?
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;carbanide;ethane;titanium(4+) (CID 59734872) 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;carbanide;ethane;titanium(4+).
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;carbanide;ethane;titanium(4+)?
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;carbanide;ethane;titanium(4+) is [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;carbanide;ethane;titanium(4+)?
The InChIKey is SNUYGDRFQSJQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F6O3Si.C2H5.2CH3.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;1-2;;;/h15-18,32H,4,8-14H2,1-3,5-7H3;1H2,2H3;2*1H3;/q4*-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;carbanide;ethane;titanium(4+)?
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;carbanide;ethane;titanium(4+) has a molecular weight of 624.65 g/mol, XLogP of 8.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 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;carbanide;ethane;titanium(4+) is sourced from PubChem (CID 59734872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).