2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol

C22H29F3O3Si — CID 175998383

IUPAC2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol
SMILESCC(C)(C)[Si](OCC(CO)(CCO)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29F3O3Si/c1-20(2,3)29(18-10-6-4-7-11-18,19-12-8-5-9-13-19)28-17-21(16-27,14-15-26)22(23,24)25/h4-13,26-27H,14-17H2,1-3H3
InChIKeyHINGWQJKPHTWMX-UHFFFAOYSA-N
MW426.55 g/mol
LogP3.49
Rot. Bonds8

About 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol

2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol (PubChem CID 175998383) has the molecular formula C22H29F3O3Si and a molecular weight of 426.55 g/mol. Its IUPAC name is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol.

Molecular Properties

Compound Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol
PubChem CID175998383
Molecular FormulaC22H29F3O3Si
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol
SMILESCC(C)(C)[Si](OCC(CO)(CCO)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29F3O3Si/c1-20(2,3)29(18-10-6-4-7-11-18,19-12-8-5-9-13-19)28-17-21(16-27,14-15-26)22(23,24)25/h4-13,26-27H,14-17H2,1-3H3
InChIKeyHINGWQJKPHTWMX-UHFFFAOYSA-N
XLogP3.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropan-1-ol
CID 125483258
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
2-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]ethanol
CID 156707018
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817
8-[tert-butyl(diphenyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-fluorooctan-2-one
CID 142348320
tert-butyl-(2-chloroprop-2-enoxy)-diphenylsilane
CID 138969032
7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptan-2-ol
CID 102173958
7-[tert-butyl(diphenyl)silyl]oxyhept-4-yn-1-ol
CID 132916775
tert-butyl-but-3-ynoxy-diphenylsilane;but-3-yn-1-ol
CID 160529353
ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-difluorobutanoate
CID 140759715
tert-butyl-(2-iodoethoxy)-diphenylsilane
CID 11269862

Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol?
The IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol (CID 175998383) is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol.
What is the SMILES notation for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol?
The canonical SMILES for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol is CC(C)(C)[Si](OCC(CO)(CCO)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol?
The InChIKey is HINGWQJKPHTWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O3Si/c1-20(2,3)29(18-10-6-4-7-11-18,19-12-8-5-9-13-19)28-17-21(16-27,14-15-26)22(23,24)25/h4-13,26-27H,14-17H2,1-3H3.
What are the key properties of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol?
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol has a molecular weight of 426.55 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)butane-1,4-diol is sourced from PubChem (CID 175998383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).