2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine

C22H16BBrF4N2O2 — CID 158322703

IUPAC2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine
SMILESBrc1ccccn1.Fc1ccc(-c2ccccn2)c(F)c1.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C11H7F2N.C6H5BF2O2.C5H4BrN/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-4-1-2-5(7(10)11)6(9)3-4;6-5-3-1-2-4-7-5/h1-7H;1-3,10-11H;1-4H
InChIKeyGPASCYLIPOENLT-UHFFFAOYSA-N
MW507.09 g/mol
LogP4.52
Rot. Bonds2

About 2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine

2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine (PubChem CID 158322703) has the molecular formula C22H16BBrF4N2O2 and a molecular weight of 507.09 g/mol. Its IUPAC name is 2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine.

Molecular Properties

Compound Name2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine
PubChem CID158322703
Molecular FormulaC22H16BBrF4N2O2
Molecular Weight507.09 g/mol
Exact Mass506.04
IUPAC Name2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine
SMILESBrc1ccccn1.Fc1ccc(-c2ccccn2)c(F)c1.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C11H7F2N.C6H5BF2O2.C5H4BrN/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-4-1-2-5(7(10)11)6(9)3-4;6-5-3-1-2-4-7-5/h1-7H;1-3,10-11H;1-4H
InChIKeyGPASCYLIPOENLT-UHFFFAOYSA-N
XLogP4.52
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.09
LogP ≤ 54.52
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

2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
3-Fluoro-5-[(6-phenyl-3-pyridinyl)methyl]pyridine
CID 73356735
6-Bromo-2,3'-bipyridine
CID 13546454
6-Bromo-4,4'-dimethyl-2,2'-bipyridyl
CID 53438778
4-Fluoro-3-(3-fluoropyridin-2-yl)phenylboronic acid
CID 11593861
2-[4-Fluoro-2-(5-fluoro-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 44475470
5-(4-Bromophenyl)-2,2'-bipyridine
CID 12186608
2-[2-Fluoro-6-(3-fluoro-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 12000294
6-(4-Bromophenyl)-4-(4-fluorophenyl)-2,2'-bipyridine
CID 73891082
4,4'-Bis(pentafluorophenylethnyl)-2,2'-bipyridine
CID 101854086
4-(4-Fluorophenyl)-6-phenyl-2,2'-bipyridine
CID 102455779
2-[(1S,2S)-1,2-bis(4-fluorophenyl)-2-pyridin-2-ylethyl]pyridine
CID 139188402

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine?
The IUPAC name of 2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine (CID 158322703) is 2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine.
What is the SMILES notation for 2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine?
The canonical SMILES for 2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine is Brc1ccccn1.Fc1ccc(-c2ccccn2)c(F)c1.OB(O)c1ccc(F)cc1F.
What is the InChIKey of 2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine?
The InChIKey is GPASCYLIPOENLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N.C6H5BF2O2.C5H4BrN/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-4-1-2-5(7(10)11)6(9)3-4;6-5-3-1-2-4-7-5/h1-7H;1-3,10-11H;1-4H.
What are the key properties of 2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine?
2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine has a molecular weight of 507.09 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;(2,4-difluorophenyl)boronic acid;2-(2,4-difluorophenyl)pyridine is sourced from PubChem (CID 158322703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).