5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde

C8H6BrFO3 — CID 84803664

IUPAC5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde
SMILESCOc1c(Br)cc(C=O)c(O)c1F
InChIInChI=1S/C8H6BrFO3/c1-13-8-5(9)2-4(3-11)7(12)6(8)10/h2-3,12H,1H3
InChIKeyLJUPKMCASSGMOE-UHFFFAOYSA-N
MW249.03 g/mol
LogP2.11
Rot. Bonds2

About 5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde

5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde (PubChem CID 84803664) has the molecular formula C8H6BrFO3 and a molecular weight of 249.03 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde.

Molecular Properties

Compound Name5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde
PubChem CID84803664
Molecular FormulaC8H6BrFO3
Molecular Weight249.03 g/mol
Exact Mass247.95
IUPAC Name5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde
SMILESCOc1c(Br)cc(C=O)c(O)c1F
InChIInChI=1S/C8H6BrFO3/c1-13-8-5(9)2-4(3-11)7(12)6(8)10/h2-3,12H,1H3
InChIKeyLJUPKMCASSGMOE-UHFFFAOYSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.03
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-2-hydroxy-4-methoxybenzaldehyde
CID 84770629
3,5-dibromo-2-hydroxy-4-methoxybenzaldehyde
CID 3506623
5-chloro-3-fluoro-2-hydroxy-4-methoxybenzaldehyde
CID 84778086
5-bromo-3,4-difluoro-2-hydroxybenzaldehyde
CID 53485944
5-bromo-4-fluoro-2,3-dimethoxybenzaldehyde
CID 84710945
4-bromo-6-chloro-2-fluoro-3-methoxyphenol
CID 84805039
6-amino-4-bromo-2-fluoro-3-methoxyphenol
CID 84797950
3,5-dibromo-2,4-dimethoxybenzaldehyde
CID 42626303
3,5-dibromo-4-fluoro-2-hydroxybenzaldehyde
CID 7172126
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
2-bromo-3,5-dihydroxy-4-methoxybenzaldehyde
CID 24769860
3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde
CID 19861815

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde?
The IUPAC name of 5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde (CID 84803664) is 5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde.
What is the SMILES notation for 5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde?
The canonical SMILES for 5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde is COc1c(Br)cc(C=O)c(O)c1F.
What is the InChIKey of 5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde?
The InChIKey is LJUPKMCASSGMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO3/c1-13-8-5(9)2-4(3-11)7(12)6(8)10/h2-3,12H,1H3.
What are the key properties of 5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde?
5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde has a molecular weight of 249.03 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-2-hydroxy-4-methoxybenzaldehyde is sourced from PubChem (CID 84803664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).