(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid

C13H19BF3NO4 — CID 56844351

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid
SMILESCOc1cc(B(O)OC(C)(C)C(C)(C)O)cc(C(F)(F)F)n1
InChIInChI=1S/C13H19BF3NO4/c1-11(2,19)12(3,4)22-14(20)8-6-9(13(15,16)17)18-10(7-8)21-5/h6-7,19-20H,1-5H3
InChIKeyWYMSMHQIRVADGW-UHFFFAOYSA-N
MW321.10 g/mol
LogP1.36
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid (PubChem CID 56844351) has the molecular formula C13H19BF3NO4 and a molecular weight of 321.10 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid
PubChem CID56844351
Molecular FormulaC13H19BF3NO4
Molecular Weight321.10 g/mol
Exact Mass321.14
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid
SMILESCOc1cc(B(O)OC(C)(C)C(C)(C)O)cc(C(F)(F)F)n1
InChIInChI=1S/C13H19BF3NO4/c1-11(2,19)12(3,4)22-14(20)8-6-9(13(15,16)17)18-10(7-8)21-5/h6-7,19-20H,1-5H3
InChIKeyWYMSMHQIRVADGW-UHFFFAOYSA-N
XLogP1.36
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 51.36
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-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid (CID 56844351) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid is COc1cc(B(O)OC(C)(C)C(C)(C)O)cc(C(F)(F)F)n1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid?
The InChIKey is WYMSMHQIRVADGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BF3NO4/c1-11(2,19)12(3,4)22-14(20)8-6-9(13(15,16)17)18-10(7-8)21-5/h6-7,19-20H,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid has a molecular weight of 321.10 g/mol, XLogP of 1.36, 5 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-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid is sourced from PubChem (CID 56844351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).