5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid

C41H30BBrF6O8 — CID 160765474

IUPAC5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid
SMILESCOc1c(F)cc(-c2ccccc2C=O)cc1F.COc1c(F)cc(Br)cc1F.O=Cc1ccccc1-c1cc(F)c(O)c(F)c1.O=Cc1ccccc1B(O)O
InChIInChI=1S/C14H10F2O2.C13H8F2O2.C7H7BO3.C7H5BrF2O/c1-18-14-12(15)6-10(7-13(14)16)11-5-3-2-4-9(11)8-17;14-11-5-9(6-12(15)13(11)17)10-4-2-1-3-8(10)7-16;9-5-6-3-1-2-4-7(6)8(10)11;1-11-7-5(9)2-4(8)3-6(7)10/h2-8H,1H3;1-7,17H;1-5,10-11H;2-3H,1H3
InChIKeyRYPZHWSPIDJUFS-UHFFFAOYSA-N
MW855.39 g/mol
LogP8.52
Rot. Bonds8

About 5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid

5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid (PubChem CID 160765474) has the molecular formula C41H30BBrF6O8 and a molecular weight of 855.39 g/mol. Its IUPAC name is 5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid.

Molecular Properties

Compound Name5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid
PubChem CID160765474
Molecular FormulaC41H30BBrF6O8
Molecular Weight855.39 g/mol
Exact Mass854.11
IUPAC Name5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid
SMILESCOc1c(F)cc(-c2ccccc2C=O)cc1F.COc1c(F)cc(Br)cc1F.O=Cc1ccccc1-c1cc(F)c(O)c(F)c1.O=Cc1ccccc1B(O)O
InChIInChI=1S/C14H10F2O2.C13H8F2O2.C7H7BO3.C7H5BrF2O/c1-18-14-12(15)6-10(7-13(14)16)11-5-3-2-4-9(11)8-17;14-11-5-9(6-12(15)13(11)17)10-4-2-1-3-8(10)7-16;9-5-6-3-1-2-4-7(6)8(10)11;1-11-7-5(9)2-4(8)3-6(7)10/h2-8H,1H3;1-7,17H;1-5,10-11H;2-3H,1H3
InChIKeyRYPZHWSPIDJUFS-UHFFFAOYSA-N
XLogP8.52
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.39
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4,5-trifluorophenyl)benzaldehyde
CID 61240259
5-bromo-1,3-difluoro-2-methoxybenzene
CID 2773287
5-bromo-1,3-difluoro-2-methoxybenzene;ethane
CID 144516394
3,5-difluoro-2-hydroxy-4-methoxybenzaldehyde
CID 84770629
5-(2-chlorophenyl)-2-hydroxy-3-methoxybenzaldehyde
CID 39224803
[3-(2-formylphenyl)phenyl]boronic acid
CID 175163500
4-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzaldehyde
CID 103523706
2-(3-hydroxy-5-methylphenyl)benzaldehyde
CID 53218803
2-(4-chloro-3-fluorophenyl)benzaldehyde
CID 18357470
2-(4-fluoro-3-methylphenyl)benzaldehyde
CID 61025610
5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde
CID 84803664
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid?
The IUPAC name of 5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid (CID 160765474) is 5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid.
What is the SMILES notation for 5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid?
The canonical SMILES for 5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid is COc1c(F)cc(-c2ccccc2C=O)cc1F.COc1c(F)cc(Br)cc1F.O=Cc1ccccc1-c1cc(F)c(O)c(F)c1.O=Cc1ccccc1B(O)O.
What is the InChIKey of 5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid?
The InChIKey is RYPZHWSPIDJUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O2.C13H8F2O2.C7H7BO3.C7H5BrF2O/c1-18-14-12(15)6-10(7-13(14)16)11-5-3-2-4-9(11)8-17;14-11-5-9(6-12(15)13(11)17)10-4-2-1-3-8(10)7-16;9-5-6-3-1-2-4-7(6)8(10)11;1-11-7-5(9)2-4(8)3-6(7)10/h2-8H,1H3;1-7,17H;1-5,10-11H;2-3H,1H3.
What are the key properties of 5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid?
5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid has a molecular weight of 855.39 g/mol, XLogP of 8.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-difluoro-2-methoxybenzene;2-(3,5-difluoro-4-hydroxyphenyl)benzaldehyde;2-(3,5-difluoro-4-methoxyphenyl)benzaldehyde;(2-formylphenyl)boronic acid is sourced from PubChem (CID 160765474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).