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

C28H33B2F4NO7 — CID 160793783

IUPAC(4-fluorophenyl)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)cc1
InChIInChI=1S/C13H17BF3NO2.C9H10O3.C6H6BFO2/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;8-6-3-1-5(2-4-6)7(9)10/h6-7H,1-5H3;1-5H,6-7H2,(H,10,11);1-4,9-10H
InChIKeySCDZKLZWHBCJOH-UHFFFAOYSA-N
MW593.19 g/mol
LogP3.50
Rot. Bonds6

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

(4-fluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid (PubChem CID 160793783) has the molecular formula C28H33B2F4NO7 and a molecular weight of 593.19 g/mol. Its IUPAC name is (4-fluorophenyl)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(4-fluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid
PubChem CID160793783
Molecular FormulaC28H33B2F4NO7
Molecular Weight593.19 g/mol
Exact Mass593.24
IUPAC Name(4-fluorophenyl)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)cc1
InChIInChI=1S/C13H17BF3NO2.C9H10O3.C6H6BFO2/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;8-6-3-1-5(2-4-6)7(9)10/h6-7H,1-5H3;1-5H,6-7H2,(H,10,11);1-4,9-10H
InChIKeySCDZKLZWHBCJOH-UHFFFAOYSA-N
XLogP3.50
TPSA118.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.19
LogP ≤ 53.50
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 (4-fluorophenyl)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 (4-fluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid (CID 160793783) is (4-fluorophenyl)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 (4-fluorophenyl)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 (4-fluorophenyl)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)cc1.
What is the InChIKey of (4-fluorophenyl)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 SCDZKLZWHBCJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO2.C9H10O3.C6H6BFO2/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;8-6-3-1-5(2-4-6)7(9)10/h6-7H,1-5H3;1-5H,6-7H2,(H,10,11);1-4,9-10H.
What are the key properties of (4-fluorophenyl)boronic acid;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-phenylmethoxyacetic acid?
(4-fluorophenyl)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 593.19 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)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 160793783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).