[3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C19H32BF3O5Si — CID 118856110

IUPAC[3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(OC(F)(F)F)cc(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C19H32BF3O5Si/c1-16(2,3)29(8,9)27-15-11-13(10-14(12-15)26-19(21,22)23)20(25)28-18(6,7)17(4,5)24/h10-12,24-25H,1-9H3
InChIKeyXRHFPPHBWPDDLV-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.22
Rot. Bonds7

About [3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 118856110) has the molecular formula C19H32BF3O5Si and a molecular weight of 436.35 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID118856110
Molecular FormulaC19H32BF3O5Si
Molecular Weight436.35 g/mol
Exact Mass436.21
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(OC(F)(F)F)cc(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C19H32BF3O5Si/c1-16(2,3)29(8,9)27-15-11-13(10-14(12-15)26-19(21,22)23)20(25)28-18(6,7)17(4,5)24/h10-12,24-25H,1-9H3
InChIKeyXRHFPPHBWPDDLV-UHFFFAOYSA-N
XLogP4.22
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 118856110) is [3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1cc(OC(F)(F)F)cc(O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is XRHFPPHBWPDDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BF3O5Si/c1-16(2,3)29(8,9)27-15-11-13(10-14(12-15)26-19(21,22)23)20(25)28-18(6,7)17(4,5)24/h10-12,24-25H,1-9H3.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 436.35 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 118856110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).