5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C28H24BBrF4N2O2 — CID 158103794

IUPAC5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-c3c(F)cccc3F)nc2)OC1(C)C.Fc1cccc(F)c1-c1ccc(Br)cn1
InChIInChI=1S/C17H18BF2NO2.C11H6BrF2N/c1-16(2)17(3,4)23-18(22-16)11-8-9-14(21-10-11)15-12(19)6-5-7-13(15)20;12-7-4-5-10(15-6-7)11-8(13)2-1-3-9(11)14/h5-10H,1-4H3;1-6H
InChIKeyFPOXVVYFRKUWAL-UHFFFAOYSA-N
MW587.22 g/mol
LogP7.12
Rot. Bonds3

About 5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 158103794) has the molecular formula C28H24BBrF4N2O2 and a molecular weight of 587.22 g/mol. Its IUPAC name is 5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID158103794
Molecular FormulaC28H24BBrF4N2O2
Molecular Weight587.22 g/mol
Exact Mass586.11
IUPAC Name5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-c3c(F)cccc3F)nc2)OC1(C)C.Fc1cccc(F)c1-c1ccc(Br)cn1
InChIInChI=1S/C17H18BF2NO2.C11H6BrF2N/c1-16(2)17(3,4)23-18(22-16)11-8-9-14(21-10-11)15-12(19)6-5-7-13(15)20;12-7-4-5-10(15-6-7)11-8(13)2-1-3-9(11)14/h5-10H,1-4H3;1-6H
InChIKeyFPOXVVYFRKUWAL-UHFFFAOYSA-N
XLogP7.12
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.22
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755190
2-(4-Fluorophenyl)pyridine-4-boronic acid pinacol ester
CID 45786006
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
6-(4-Bromophenyl)-4-(4-fluorophenyl)-2,2'-bipyridine
CID 73891082
2-[4-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 102530992
2-(2-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 131329618
2-Pyridin-2-yl-5-[2-[4-(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine
CID 134956623
2-Pyridin-2-yl-5-[4-[4-(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine
CID 138982390
2-Pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine
CID 138982776
6,6'-(4,4'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908883
8-[4,5-Difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398676
8-[2,4-Difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398688

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 158103794) is 5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(-c3c(F)cccc3F)nc2)OC1(C)C.Fc1cccc(F)c1-c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is FPOXVVYFRKUWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BF2NO2.C11H6BrF2N/c1-16(2)17(3,4)23-18(22-16)11-8-9-14(21-10-11)15-12(19)6-5-7-13(15)20;12-7-4-5-10(15-6-7)11-8(13)2-1-3-9(11)14/h5-10H,1-4H3;1-6H.
What are the key properties of 5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 587.22 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,6-difluorophenyl)pyridine;2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 158103794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).