2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane

C25H26BBrF2N2O2 — CID 161122154

IUPAC2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane
SMILESC.Cc1cccc(-c2ccc(F)cc2)n1.Cc1cccc(Br)n1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C12H10FN.C6H6BFO2.C6H6BrN.CH4/c1-9-3-2-4-12(14-9)10-5-7-11(13)8-6-10;8-6-3-1-5(2-4-6)7(9)10;1-5-3-2-4-6(7)8-5;/h2-8H,1H3;1-4,9-10H;2-4H,1H3;1H4
InChIKeyULCAVNCOOLLIJI-UHFFFAOYSA-N
MW515.21 g/mol
LogP5.49
Rot. Bonds2

About 2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane

2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane (PubChem CID 161122154) has the molecular formula C25H26BBrF2N2O2 and a molecular weight of 515.21 g/mol. Its IUPAC name is 2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane.

Molecular Properties

Compound Name2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane
PubChem CID161122154
Molecular FormulaC25H26BBrF2N2O2
Molecular Weight515.21 g/mol
Exact Mass514.12
IUPAC Name2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane
SMILESC.Cc1cccc(-c2ccc(F)cc2)n1.Cc1cccc(Br)n1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C12H10FN.C6H6BFO2.C6H6BrN.CH4/c1-9-3-2-4-12(14-9)10-5-7-11(13)8-6-10;8-6-3-1-5(2-4-6)7(9)10;1-5-3-2-4-6(7)8-5;/h2-8H,1H3;1-4,9-10H;2-4H,1H3;1H4
InChIKeyULCAVNCOOLLIJI-UHFFFAOYSA-N
XLogP5.49
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.21
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine
CID 157261951
2-bromo-6-pyridin-4-ylpyridine;2,6-dibromopyridine;bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);pyridin-4-ylboronic acid
CID 158106702
2-(3,4-difluorophenyl)-6-methylpyridine
CID 67475001
2-(4-isocyanophenyl)-6-methylpyridine
CID 58861254
2-methyl-6-(6-phenyl-2-pyridinyl)pyridine
CID 14698682
2-bromo-6-(5-methyl-3-pyridinyl)pyridine
CID 115375410
2-bromo-6-[3-(6-bromo-2-pyridinyl)phenyl]pyridine
CID 132991958
1-(diaminomethylidene)-2-[4-(6-methyl-2-pyridinyl)phenyl]guanidine
CID 168602688
[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid
CID 66699828
1-fluoro-3-(4-methylphenyl)benzene;1-fluoro-4-(4-methylphenyl)benzene;2-methyl-6-phenylpyridine;3-(2-methylphenyl)pyridine;bis(3-(4-methylphenyl)pyridine);4-(2-methylphenyl)pyridine
CID 161162835
[4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid
CID 174903712
2-bromo-6-(2-fluoro-4-pyridinyl)pyridine
CID 71480002

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane?
The IUPAC name of 2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane (CID 161122154) is 2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane.
What is the SMILES notation for 2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane?
The canonical SMILES for 2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane is C.Cc1cccc(-c2ccc(F)cc2)n1.Cc1cccc(Br)n1.OB(O)c1ccc(F)cc1.
What is the InChIKey of 2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane?
The InChIKey is ULCAVNCOOLLIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN.C6H6BFO2.C6H6BrN.CH4/c1-9-3-2-4-12(14-9)10-5-7-11(13)8-6-10;8-6-3-1-5(2-4-6)7(9)10;1-5-3-2-4-6(7)8-5;/h2-8H,1H3;1-4,9-10H;2-4H,1H3;1H4.
What are the key properties of 2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane?
2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane has a molecular weight of 515.21 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylpyridine;methane is sourced from PubChem (CID 161122154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).