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

C28H32B2F5NO7 — CID 158488507

IUPAC(2,4-difluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.O=C(O)COCc1ccccc1.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C13H17BF3NO2.C9H10O3.C6H5BF2O2/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;8-4-1-2-5(7(10)11)6(9)3-4/h6-7H,1-5H3;1-5H,6-7H2,(H,10,11);1-3,10-11H
InChIKeyHIKCNWSEJLHQGB-UHFFFAOYSA-N
MW611.18 g/mol
LogP3.64
Rot. Bonds6

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

(2,4-difluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid (PubChem CID 158488507) has the molecular formula C28H32B2F5NO7 and a molecular weight of 611.18 g/mol. Its IUPAC name is (2,4-difluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid.

Molecular Properties

Compound Name(2,4-difluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid
PubChem CID158488507
Molecular FormulaC28H32B2F5NO7
Molecular Weight611.18 g/mol
Exact Mass611.23
IUPAC Name(2,4-difluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.O=C(O)COCc1ccccc1.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C13H17BF3NO2.C9H10O3.C6H5BF2O2/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;8-4-1-2-5(7(10)11)6(9)3-4/h6-7H,1-5H3;1-5H,6-7H2,(H,10,11);1-3,10-11H
InChIKeyHIKCNWSEJLHQGB-UHFFFAOYSA-N
XLogP3.64
TPSA118.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.18
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2,4-difluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid?
The IUPAC name of (2,4-difluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid (CID 158488507) is (2,4-difluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid.
What is the SMILES notation for (2,4-difluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid?
The canonical SMILES for (2,4-difluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.O=C(O)COCc1ccccc1.OB(O)c1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid?
The InChIKey is HIKCNWSEJLHQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO2.C9H10O3.C6H5BF2O2/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;8-4-1-2-5(7(10)11)6(9)3-4/h6-7H,1-5H3;1-5H,6-7H2,(H,10,11);1-3,10-11H.
What are the key properties of (2,4-difluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid?
(2,4-difluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid has a molecular weight of 611.18 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid is sourced from PubChem (CID 158488507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).