2-bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane

C25H26BBrF2N2O2 — CID 158267343

IUPAC2-bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane
SMILESC.Cc1cccnc1-c1ccc(F)cc1.Cc1cccnc1Br.OB(O)c1ccc(F)cc1
InChIInChI=1S/C12H10FN.C6H6BFO2.C6H6BrN.CH4/c1-9-3-2-8-14-12(9)10-4-6-11(13)7-5-10;8-6-3-1-5(2-4-6)7(9)10;1-5-3-2-4-8-6(5)7;/h2-8H,1H3;1-4,9-10H;2-4H,1H3;1H4
InChIKeyGIPOANIDSGSRHY-UHFFFAOYSA-N
MW515.21 g/mol
LogP5.49
Rot. Bonds2

About 2-bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane

2-bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane (PubChem CID 158267343) has the molecular formula C25H26BBrF2N2O2 and a molecular weight of 515.21 g/mol. Its IUPAC name is 2-bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane.

Molecular Properties

Compound Name2-bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane
PubChem CID158267343
Molecular FormulaC25H26BBrF2N2O2
Molecular Weight515.21 g/mol
Exact Mass514.12
IUPAC Name2-bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane
SMILESC.Cc1cccnc1-c1ccc(F)cc1.Cc1cccnc1Br.OB(O)c1ccc(F)cc1
InChIInChI=1S/C12H10FN.C6H6BFO2.C6H6BrN.CH4/c1-9-3-2-8-14-12(9)10-4-6-11(13)7-5-10;8-6-3-1-5(2-4-6)7(9)10;1-5-3-2-4-8-6(5)7;/h2-8H,1H3;1-4,9-10H;2-4H,1H3;1H4
InChIKeyGIPOANIDSGSRHY-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

2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
3-Fluoro-5-[(6-phenyl-3-pyridinyl)methyl]pyridine
CID 73356735
2-(2-Fluorophenyl)-5-[(5-methyl-3-pyridinyl)methyl]pyridine
CID 137633417
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
5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 139038746
5-(4-Bromophenyl)-2,2'-bipyridine
CID 12186608
2-[2-Fluoro-6-(3-fluoro-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 12000294
2-(2-Bromo-4-fluorophenyl)-3-methylpyridine
CID 71659406
6-(4-Bromophenyl)-4-(4-fluorophenyl)-2,2'-bipyridine
CID 73891082

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane?
The IUPAC name of 2-bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane (CID 158267343) is 2-bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane.
What is the SMILES notation for 2-bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane?
The canonical SMILES for 2-bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane is C.Cc1cccnc1-c1ccc(F)cc1.Cc1cccnc1Br.OB(O)c1ccc(F)cc1.
What is the InChIKey of 2-bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane?
The InChIKey is GIPOANIDSGSRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN.C6H6BFO2.C6H6BrN.CH4/c1-9-3-2-8-14-12(9)10-4-6-11(13)7-5-10;8-6-3-1-5(2-4-6)7(9)10;1-5-3-2-4-8-6(5)7;/h2-8H,1H3;1-4,9-10H;2-4H,1H3;1H4.
What are the key properties of 2-bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane?
2-bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-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-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane is sourced from PubChem (CID 158267343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).