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

C28H34B2F3NO7 — CID 159210086

IUPAC2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid;2-phenylmethoxyacetic acid
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.O=C(O)COCc1ccccc1.OB(O)c1ccccc1
InChIInChI=1S/C13H17BF3NO2.C9H10O3.C6H7BO2/c1-8-6-9(7-10(18-8)13(15,16)17)14-19-11(2,3)12(4,5)20-14;10-9(11)7-12-6-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6/h6-7H,1-5H3;1-5H,6-7H2,(H,10,11);1-5,8-9H
InChIKeyKQJREDPFOQPEJU-UHFFFAOYSA-N
MW575.20 g/mol
LogP3.36
Rot. Bonds6

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

2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid;2-phenylmethoxyacetic acid (PubChem CID 159210086) has the molecular formula C28H34B2F3NO7 and a molecular weight of 575.20 g/mol. Its IUPAC name is 2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid;2-phenylmethoxyacetic acid.

Molecular Properties

Compound Name2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid;2-phenylmethoxyacetic acid
PubChem CID159210086
Molecular FormulaC28H34B2F3NO7
Molecular Weight575.20 g/mol
Exact Mass575.25
IUPAC Name2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid;2-phenylmethoxyacetic acid
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.O=C(O)COCc1ccccc1.OB(O)c1ccccc1
InChIInChI=1S/C13H17BF3NO2.C9H10O3.C6H7BO2/c1-8-6-9(7-10(18-8)13(15,16)17)14-19-11(2,3)12(4,5)20-14;10-9(11)7-12-6-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6/h6-7H,1-5H3;1-5H,6-7H2,(H,10,11);1-5,8-9H
InChIKeyKQJREDPFOQPEJU-UHFFFAOYSA-N
XLogP3.36
TPSA118.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.20
LogP ≤ 53.36
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-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid;2-phenylmethoxyacetic acid?
The IUPAC name of 2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid;2-phenylmethoxyacetic acid (CID 159210086) is 2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid;2-phenylmethoxyacetic acid.
What is the SMILES notation for 2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid;2-phenylmethoxyacetic acid?
The canonical SMILES for 2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid;2-phenylmethoxyacetic acid is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.O=C(O)COCc1ccccc1.OB(O)c1ccccc1.
What is the InChIKey of 2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid;2-phenylmethoxyacetic acid?
The InChIKey is KQJREDPFOQPEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO2.C9H10O3.C6H7BO2/c1-8-6-9(7-10(18-8)13(15,16)17)14-19-11(2,3)12(4,5)20-14;10-9(11)7-12-6-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6/h6-7H,1-5H3;1-5H,6-7H2,(H,10,11);1-5,8-9H.
What are the key properties of 2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid;2-phenylmethoxyacetic acid?
2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid;2-phenylmethoxyacetic acid has a molecular weight of 575.20 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid;2-phenylmethoxyacetic acid is sourced from PubChem (CID 159210086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).