2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid

C22H30B2F3NO7 — CID 160668139

IUPAC2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid
SMILESCOCC(=O)O.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.OB(O)c1ccccc1
InChIInChI=1S/C13H17BF3NO2.C6H7BO2.C3H6O3/c1-8-6-9(7-10(18-8)13(15,16)17)14-19-11(2,3)12(4,5)20-14;8-7(9)6-4-2-1-3-5-6;1-6-2-3(4)5/h6-7H,1-5H3;1-5,8-9H;2H2,1H3,(H,4,5)
InChIKeyRMOSSBWVKWCOEL-UHFFFAOYSA-N
MW499.10 g/mol
LogP1.79
Rot. Bonds4

About 2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid

2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid (PubChem CID 160668139) has the molecular formula C22H30B2F3NO7 and a molecular weight of 499.10 g/mol. Its IUPAC name is 2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid.

Molecular Properties

Compound Name2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid
PubChem CID160668139
Molecular FormulaC22H30B2F3NO7
Molecular Weight499.10 g/mol
Exact Mass499.22
IUPAC Name2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid
SMILESCOCC(=O)O.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.OB(O)c1ccccc1
InChIInChI=1S/C13H17BF3NO2.C6H7BO2.C3H6O3/c1-8-6-9(7-10(18-8)13(15,16)17)14-19-11(2,3)12(4,5)20-14;8-7(9)6-4-2-1-3-5-6;1-6-2-3(4)5/h6-7H,1-5H3;1-5,8-9H;2H2,1H3,(H,4,5)
InChIKeyRMOSSBWVKWCOEL-UHFFFAOYSA-N
XLogP1.79
TPSA118.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.10
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid?
The IUPAC name of 2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid (CID 160668139) is 2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid.
What is the SMILES notation for 2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid?
The canonical SMILES for 2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid is COCC(=O)O.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.OB(O)c1ccccc1.
What is the InChIKey of 2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid?
The InChIKey is RMOSSBWVKWCOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO2.C6H7BO2.C3H6O3/c1-8-6-9(7-10(18-8)13(15,16)17)14-19-11(2,3)12(4,5)20-14;8-7(9)6-4-2-1-3-5-6;1-6-2-3(4)5/h6-7H,1-5H3;1-5,8-9H;2H2,1H3,(H,4,5).
What are the key properties of 2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid?
2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid has a molecular weight of 499.10 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyacetic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid is sourced from PubChem (CID 160668139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).