tert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane

C21H31F3O3Si — CID 134884700

IUPACtert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane
SMILESCOC(OC)c1cc(C(F)(F)F)ccc1C#CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H31F3O3Si/c1-20(2,3)28(6,7)27-14-10-8-9-11-16-12-13-17(21(22,23)24)15-18(16)19(25-4)26-5/h12-13,15,19H,8,10,14H2,1-7H3
InChIKeyLDKKOTXYXLZPEK-UHFFFAOYSA-N
MW416.56 g/mol
LogP6.15
Rot. Bonds7

About tert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane

tert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane (PubChem CID 134884700) has the molecular formula C21H31F3O3Si and a molecular weight of 416.56 g/mol. Its IUPAC name is tert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane
PubChem CID134884700
Molecular FormulaC21H31F3O3Si
Molecular Weight416.56 g/mol
Exact Mass416.20
IUPAC Nametert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane
SMILESCOC(OC)c1cc(C(F)(F)F)ccc1C#CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H31F3O3Si/c1-20(2,3)28(6,7)27-14-10-8-9-11-16-12-13-17(21(22,23)24)15-18(16)19(25-4)26-5/h12-13,15,19H,8,10,14H2,1-7H3
InChIKeyLDKKOTXYXLZPEK-UHFFFAOYSA-N
XLogP6.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane (CID 134884700) is tert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane is COC(OC)c1cc(C(F)(F)F)ccc1C#CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane?
The InChIKey is LDKKOTXYXLZPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O3Si/c1-20(2,3)28(6,7)27-14-10-8-9-11-16-12-13-17(21(22,23)24)15-18(16)19(25-4)26-5/h12-13,15,19H,8,10,14H2,1-7H3.
What are the key properties of tert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane?
tert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane has a molecular weight of 416.56 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-[2-(dimethoxymethyl)-4-(trifluoromethyl)phenyl]pent-4-ynoxy]-dimethylsilane is sourced from PubChem (CID 134884700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).