(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid

C19H28BF3O5 — CID 75492839

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(OCC2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H28BF3O5/c1-17(2,24)18(3,4)28-20(25)15-9-14(19(21,22)23)10-16(11-15)27-12-13-5-7-26-8-6-13/h9-11,13,24-25H,5-8,12H2,1-4H3
InChIKeyZWELSUGSPUXNDH-UHFFFAOYSA-N
MW404.23 g/mol
LogP2.76
Rot. Bonds7

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid (PubChem CID 75492839) has the molecular formula C19H28BF3O5 and a molecular weight of 404.23 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid
PubChem CID75492839
Molecular FormulaC19H28BF3O5
Molecular Weight404.23 g/mol
Exact Mass404.20
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(OCC2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H28BF3O5/c1-17(2,24)18(3,4)28-20(25)15-9-14(19(21,22)23)10-16(11-15)27-12-13-5-7-26-8-6-13/h9-11,13,24-25H,5-8,12H2,1-4H3
InChIKeyZWELSUGSPUXNDH-UHFFFAOYSA-N
XLogP2.76
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 52.76
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-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid (CID 75492839) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid is CC(C)(O)C(C)(C)OB(O)c1cc(OCC2CCOCC2)cc(C(F)(F)F)c1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid?
The InChIKey is ZWELSUGSPUXNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BF3O5/c1-17(2,24)18(3,4)28-20(25)15-9-14(19(21,22)23)10-16(11-15)27-12-13-5-7-26-8-6-13/h9-11,13,24-25H,5-8,12H2,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid has a molecular weight of 404.23 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(oxan-4-ylmethoxy)-5-(trifluoromethyl)phenyl]borinic acid is sourced from PubChem (CID 75492839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).