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

C14H20BF3O3 — CID 56844563

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid
SMILESCc1cc(B(O)OC(C)(C)C(C)(C)O)cc(C(F)(F)F)c1
InChIInChI=1S/C14H20BF3O3/c1-9-6-10(14(16,17)18)8-11(7-9)15(20)21-13(4,5)12(2,3)19/h6-8,19-20H,1-5H3
InChIKeyGEXBTNRSMYVFTH-UHFFFAOYSA-N
MW304.12 g/mol
LogP2.27
Rot. Bonds4

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

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid (PubChem CID 56844563) has the molecular formula C14H20BF3O3 and a molecular weight of 304.12 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid
PubChem CID56844563
Molecular FormulaC14H20BF3O3
Molecular Weight304.12 g/mol
Exact Mass304.15
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid
SMILESCc1cc(B(O)OC(C)(C)C(C)(C)O)cc(C(F)(F)F)c1
InChIInChI=1S/C14H20BF3O3/c1-9-6-10(14(16,17)18)8-11(7-9)15(20)21-13(4,5)12(2,3)19/h6-8,19-20H,1-5H3
InChIKeyGEXBTNRSMYVFTH-UHFFFAOYSA-N
XLogP2.27
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-5-(trifluoromethyl)phenyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid (CID 56844563) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid is Cc1cc(B(O)OC(C)(C)C(C)(C)O)cc(C(F)(F)F)c1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid?
The InChIKey is GEXBTNRSMYVFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BF3O3/c1-9-6-10(14(16,17)18)8-11(7-9)15(20)21-13(4,5)12(2,3)19/h6-8,19-20H,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid has a molecular weight of 304.12 g/mol, XLogP of 2.27, 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-methyl-5-(trifluoromethyl)phenyl]borinic acid is sourced from PubChem (CID 56844563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).