(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid

C12H16BF3O3 — CID 67240811

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H16BF3O3/c1-11(2,17)12(3,4)19-13(18)7-5-8(14)10(16)9(15)6-7/h5-6,17-18H,1-4H3
InChIKeyXUDWQNKGYHKDGI-UHFFFAOYSA-N
MW276.06 g/mol
LogP1.36
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid (PubChem CID 67240811) has the molecular formula C12H16BF3O3 and a molecular weight of 276.06 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid
PubChem CID67240811
Molecular FormulaC12H16BF3O3
Molecular Weight276.06 g/mol
Exact Mass276.11
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H16BF3O3/c1-11(2,17)12(3,4)19-13(18)7-5-8(14)10(16)9(15)6-7/h5-6,17-18H,1-4H3
InChIKeyXUDWQNKGYHKDGI-UHFFFAOYSA-N
XLogP1.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.06
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(3,4,5-trifluorophenyl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid (CID 67240811) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid is CC(C)(O)C(C)(C)OB(O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid?
The InChIKey is XUDWQNKGYHKDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3O3/c1-11(2,17)12(3,4)19-13(18)7-5-8(14)10(16)9(15)6-7/h5-6,17-18H,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid has a molecular weight of 276.06 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3,4,5-trifluorophenyl)borinic acid is sourced from PubChem (CID 67240811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).