2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid

C26H20BBr2F4IO4 — CID 160771424

IUPAC2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid
SMILESCOc1ccc(-c2cc(F)c(Br)c(F)c2)cc1.COc1ccc(B(O)O)cc1.Fc1cc(I)cc(F)c1Br
InChIInChI=1S/C13H9BrF2O.C7H9BO3.C6H2BrF2I/c1-17-10-4-2-8(3-5-10)9-6-11(15)13(14)12(16)7-9;1-11-7-4-2-6(3-5-7)8(9)10;7-6-4(8)1-3(10)2-5(6)9/h2-7H,1H3;2-5,9-10H,1H3;1-2H
InChIKeyRZJGBHVWLDHYII-UHFFFAOYSA-N
MW769.96 g/mol
LogP7.11
Rot. Bonds4

About 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid

2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid (PubChem CID 160771424) has the molecular formula C26H20BBr2F4IO4 and a molecular weight of 769.96 g/mol. Its IUPAC name is 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid.

Molecular Properties

Compound Name2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid
PubChem CID160771424
Molecular FormulaC26H20BBr2F4IO4
Molecular Weight769.96 g/mol
Exact Mass767.88
IUPAC Name2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid
SMILESCOc1ccc(-c2cc(F)c(Br)c(F)c2)cc1.COc1ccc(B(O)O)cc1.Fc1cc(I)cc(F)c1Br
InChIInChI=1S/C13H9BrF2O.C7H9BO3.C6H2BrF2I/c1-17-10-4-2-8(3-5-10)9-6-11(15)13(14)12(16)7-9;1-11-7-4-2-6(3-5-7)8(9)10;7-6-4(8)1-3(10)2-5(6)9/h2-7H,1H3;2-5,9-10H,1H3;1-2H
InChIKeyRZJGBHVWLDHYII-UHFFFAOYSA-N
XLogP7.11
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.96
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Bromo-4-(4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-en-1-yl)benzene
CID 168720186
1-bromo-4-[(Z)-2-fluoro-3-(4-methoxyphenyl)-1-phenylprop-2-enyl]benzene
CID 177852477
4,4'-(2-(4-Bromophenyl)-2-phenylethene-1,1-diyl)bis(methoxybenzene)
CID 129233901
2-[(4-Bromophenyl)methyl]-4-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]-1-fluorobenzene
CID 20036700
1-Bromo-4-[4-[4-[4-[4-(4-bromophenyl)-1,1,2,2,3,3,4,4-octafluorobutyl]phenoxy]phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]benzene
CID 22603548
1-Bromo-4-[3-[4-[4-[3-(4-bromophenyl)-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]benzene
CID 22603553
1-Bromo-4-[2-[4-[4-[2-(4-bromophenyl)-1,1,2,2-tetrafluoroethyl]phenoxy]phenyl]-1,1,2,2-tetrafluoroethyl]benzene
CID 22603558
1-Bromo-4-[5-[4-[4-[5-(4-bromophenyl)-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]benzene
CID 22603566
4-Bromo-2-fluoro-1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]benzene
CID 53657443
1-Bromo-2-fluoro-4-[2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]benzene
CID 53677678
1-[4-(4-Bromophenyl)phenyl]-2-fluoro-4-phenylmethoxybenzene
CID 53679573
1-Bromo-2-fluoro-4-[3-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]benzene
CID 53688133

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid?
The IUPAC name of 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid (CID 160771424) is 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid.
What is the SMILES notation for 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid?
The canonical SMILES for 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid is COc1ccc(-c2cc(F)c(Br)c(F)c2)cc1.COc1ccc(B(O)O)cc1.Fc1cc(I)cc(F)c1Br.
What is the InChIKey of 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid?
The InChIKey is RZJGBHVWLDHYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2O.C7H9BO3.C6H2BrF2I/c1-17-10-4-2-8(3-5-10)9-6-11(15)13(14)12(16)7-9;1-11-7-4-2-6(3-5-7)8(9)10;7-6-4(8)1-3(10)2-5(6)9/h2-7H,1H3;2-5,9-10H,1H3;1-2H.
What are the key properties of 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid?
2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid has a molecular weight of 769.96 g/mol, XLogP of 7.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid is sourced from PubChem (CID 160771424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).