(5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane

C40H52BBr3F2N2O8 — CID 157070359

IUPAC(5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane
SMILESC.C.CCOC(=O)c1nc(-c2cc(Br)ccc2F)ccc1CC(C)COC.CCOC(=O)c1nc(Br)ccc1CC(C)COC.OB(O)c1cc(Br)ccc1F
InChIInChI=1S/C19H21BrFNO3.C13H18BrNO3.C6H5BBrFO2.2CH4/c1-4-25-19(23)18-13(9-12(2)11-24-3)5-8-17(22-18)15-10-14(20)6-7-16(15)21;1-4-18-13(16)12-10(5-6-11(14)15-12)7-9(2)8-17-3;8-4-1-2-6(9)5(3-4)7(10)11;;/h5-8,10,12H,4,9,11H2,1-3H3;5-6,9H,4,7-8H2,1-3H3;1-3,10-11H;2*1H4
InChIKeyACIWKGGLLBLSPT-UHFFFAOYSA-N
MW977.38 g/mol
LogP9.04
Rot. Bonds14

About (5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane

(5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane (PubChem CID 157070359) has the molecular formula C40H52BBr3F2N2O8 and a molecular weight of 977.38 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane
PubChem CID157070359
Molecular FormulaC40H52BBr3F2N2O8
Molecular Weight977.38 g/mol
Exact Mass974.13
IUPAC Name(5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane
SMILESC.C.CCOC(=O)c1nc(-c2cc(Br)ccc2F)ccc1CC(C)COC.CCOC(=O)c1nc(Br)ccc1CC(C)COC.OB(O)c1cc(Br)ccc1F
InChIInChI=1S/C19H21BrFNO3.C13H18BrNO3.C6H5BBrFO2.2CH4/c1-4-25-19(23)18-13(9-12(2)11-24-3)5-8-17(22-18)15-10-14(20)6-7-16(15)21;1-4-18-13(16)12-10(5-6-11(14)15-12)7-9(2)8-17-3;8-4-1-2-6(9)5(3-4)7(10)11;;/h5-8,10,12H,4,9,11H2,1-3H3;5-6,9H,4,7-8H2,1-3H3;1-3,10-11H;2*1H4
InChIKeyACIWKGGLLBLSPT-UHFFFAOYSA-N
XLogP9.04
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.38
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane?
The IUPAC name of (5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane (CID 157070359) is (5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane.
What is the SMILES notation for (5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane?
The canonical SMILES for (5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane is C.C.CCOC(=O)c1nc(-c2cc(Br)ccc2F)ccc1CC(C)COC.CCOC(=O)c1nc(Br)ccc1CC(C)COC.OB(O)c1cc(Br)ccc1F.
What is the InChIKey of (5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane?
The InChIKey is ACIWKGGLLBLSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFNO3.C13H18BrNO3.C6H5BBrFO2.2CH4/c1-4-25-19(23)18-13(9-12(2)11-24-3)5-8-17(22-18)15-10-14(20)6-7-16(15)21;1-4-18-13(16)12-10(5-6-11(14)15-12)7-9(2)8-17-3;8-4-1-2-6(9)5(3-4)7(10)11;;/h5-8,10,12H,4,9,11H2,1-3H3;5-6,9H,4,7-8H2,1-3H3;1-3,10-11H;2*1H4.
What are the key properties of (5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane?
(5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane has a molecular weight of 977.38 g/mol, XLogP of 9.04, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)boronic acid;ethyl 6-(5-bromo-2-fluorophenyl)-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;ethyl 6-bromo-3-(3-methoxy-2-methylpropyl)pyridine-2-carboxylate;methane is sourced from PubChem (CID 157070359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).