(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid

C11H18BF3N2O3 — CID 66855713

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid
SMILESCn1cc(B(O)OC(C)(C)C(C)(C)O)c(C(F)(F)F)n1
InChIInChI=1S/C11H18BF3N2O3/c1-9(2,18)10(3,4)20-12(19)7-6-17(5)16-8(7)11(13,14)15/h6,18-19H,1-5H3
InChIKeyWYUOHWBEIUHSSJ-UHFFFAOYSA-N
MW294.08 g/mol
LogP0.69
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid (PubChem CID 66855713) has the molecular formula C11H18BF3N2O3 and a molecular weight of 294.08 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid
PubChem CID66855713
Molecular FormulaC11H18BF3N2O3
Molecular Weight294.08 g/mol
Exact Mass294.14
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid
SMILESCn1cc(B(O)OC(C)(C)C(C)(C)O)c(C(F)(F)F)n1
InChIInChI=1S/C11H18BF3N2O3/c1-9(2,18)10(3,4)20-12(19)7-6-17(5)16-8(7)11(13,14)15/h6,18-19H,1-5H3
InChIKeyWYUOHWBEIUHSSJ-UHFFFAOYSA-N
XLogP0.69
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.08
LogP ≤ 50.69
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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid (CID 66855713) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid is Cn1cc(B(O)OC(C)(C)C(C)(C)O)c(C(F)(F)F)n1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid?
The InChIKey is WYUOHWBEIUHSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BF3N2O3/c1-9(2,18)10(3,4)20-12(19)7-6-17(5)16-8(7)11(13,14)15/h6,18-19H,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid has a molecular weight of 294.08 g/mol, XLogP of 0.69, 4 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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]borinic acid is sourced from PubChem (CID 66855713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).