4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile

C17H26FNO3Si — CID 145207291

IUPAC4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile
SMILESCC(CO)c1c(CO[Si](C)(C)C(C)(C)C)cc(F)c(C#N)c1O
InChIInChI=1S/C17H26FNO3Si/c1-11(9-20)15-12(7-14(18)13(8-19)16(15)21)10-22-23(5,6)17(2,3)4/h7,11,20-21H,9-10H2,1-6H3
InChIKeyWRYIDTGVGMDICD-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.02
Rot. Bonds5

About 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile

4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile (PubChem CID 145207291) has the molecular formula C17H26FNO3Si and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile
PubChem CID145207291
Molecular FormulaC17H26FNO3Si
Molecular Weight339.48 g/mol
Exact Mass339.17
IUPAC Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile
SMILESCC(CO)c1c(CO[Si](C)(C)C(C)(C)C)cc(F)c(C#N)c1O
InChIInChI=1S/C17H26FNO3Si/c1-11(9-20)15-12(7-14(18)13(8-19)16(15)21)10-22-23(5,6)17(2,3)4/h7,11,20-21H,9-10H2,1-6H3
InChIKeyWRYIDTGVGMDICD-UHFFFAOYSA-N
XLogP4.02
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6-trifluorobenzonitrile
CID 155654740
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorobenzonitrile
CID 161218423
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(trifluoromethoxy)phenol
CID 18700104
tert-butyl-dimethyl-[(3,4,5-trifluorophenyl)methoxy]silane
CID 91735449
tert-butyl-[(2-fluoro-5-methoxyphenyl)methoxy]-dimethylsilane
CID 140698939
3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonitrile
CID 45123455
(2-bromo-3,4-difluorophenyl)methoxy-tert-butyl-dimethylsilane
CID 138375836
5-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-3-carbonitrile
CID 68522108
3,6-difluoro-2-(1-hydroxypropan-2-yl)phenol
CID 117281030
tert-butyl-[(4-fluoro-1H-indol-7-yl)methoxy]-dimethylsilane
CID 53399504
4-[dimethyl-[(2,4,5-trifluorophenyl)methoxy]silyl]butanenitrile
CID 91735452
tert-butyl-[(2,4-dichlorophenyl)methoxy]-dimethylsilane
CID 91737025

Frequently Asked Questions

What is the IUPAC name of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile?
The IUPAC name of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile (CID 145207291) is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile.
What is the SMILES notation for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile?
The canonical SMILES for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile is CC(CO)c1c(CO[Si](C)(C)C(C)(C)C)cc(F)c(C#N)c1O.
What is the InChIKey of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile?
The InChIKey is WRYIDTGVGMDICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO3Si/c1-11(9-20)15-12(7-14(18)13(8-19)16(15)21)10-22-23(5,6)17(2,3)4/h7,11,20-21H,9-10H2,1-6H3.
What are the key properties of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile?
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile has a molecular weight of 339.48 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-2-hydroxy-3-(1-hydroxypropan-2-yl)benzonitrile is sourced from PubChem (CID 145207291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).