4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile

C14H18F3NOSi — CID 155654740

IUPAC4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)OCc1cc(F)c(C#N)c(F)c1F
InChIInChI=1S/C14H18F3NOSi/c1-14(2,3)20(4,5)19-8-9-6-11(15)10(7-18)13(17)12(9)16/h6H,8H2,1-5H3
InChIKeyXPHDPOOVHLXCHG-UHFFFAOYSA-N
MW301.38 g/mol
LogP4.50
Rot. Bonds3

About 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile

4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile (PubChem CID 155654740) has the molecular formula C14H18F3NOSi and a molecular weight of 301.38 g/mol. Its IUPAC name is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile.

Molecular Properties

Compound Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile
PubChem CID155654740
Molecular FormulaC14H18F3NOSi
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)OCc1cc(F)c(C#N)c(F)c1F
InChIInChI=1S/C14H18F3NOSi/c1-14(2,3)20(4,5)19-8-9-6-11(15)10(7-18)13(17)12(9)16/h6H,8H2,1-5H3
InChIKeyXPHDPOOVHLXCHG-UHFFFAOYSA-N
XLogP4.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Triethylsilyloxymethyl-4-fluorobenzene
CID 11107483
tert-Butyl(4-fluorobenzyloxy)dimethylsilane
CID 13861700
4-Methylbenzyl alcohol, tert-butyldimethylsilyl ether
CID 21304531
2-Fluorobenzyl alcohol, tert-butyldimethylsilyl ether
CID 91728155
tert-Butyldimethyl((4-(trifluoromethyl)benzyl)oxy)silane
CID 11277728
Dimethyl-prop-2-enyl-[[4-(trifluoromethyl)phenyl]methoxy]silane
CID 11666259
2-(4-Fluorophenyl)-2-trimethylsilyloxypropanenitrile
CID 11368390
2-(4-Fluorophenyl)-2-[(trimethylsilyl)oxy]acetonitrile
CID 11715552
2-[4-(Trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile
CID 11818146
2-Fluorophenyl(trimethylsilyloxy)acetonitrile
CID 11955040
Triethyl-[[4-(trifluoromethyl)phenyl]methoxy]silane
CID 56970310
Tert-butyl-[(3,5-difluorophenyl)methoxy]-dimethylsilane
CID 154720097

Frequently Asked Questions

What is the IUPAC name of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile?
The IUPAC name of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile (CID 155654740) is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile.
What is the SMILES notation for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile?
The canonical SMILES for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile is CC(C)(C)[Si](C)(C)OCc1cc(F)c(C#N)c(F)c1F.
What is the InChIKey of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile?
The InChIKey is XPHDPOOVHLXCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NOSi/c1-14(2,3)20(4,5)19-8-9-6-11(15)10(7-18)13(17)12(9)16/h6H,8H2,1-5H3.
What are the key properties of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile?
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile has a molecular weight of 301.38 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile is sourced from PubChem (CID 155654740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).