2-bromo-4-fluoro-5-methoxybenzaldehyde

C8H6BrFO2 — CID 23157907

IUPAC2-bromo-4-fluoro-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(Br)cc1F
InChIInChI=1S/C8H6BrFO2/c1-12-8-2-5(4-11)6(9)3-7(8)10/h2-4H,1H3
InChIKeyOQDUONHFGRRMGY-UHFFFAOYSA-N
MW233.04 g/mol
LogP2.41
Rot. Bonds2

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

2-bromo-4-fluoro-5-methoxybenzaldehyde (PubChem CID 23157907) has the molecular formula C8H6BrFO2 and a molecular weight of 233.04 g/mol. Its IUPAC name is 2-bromo-4-fluoro-5-methoxybenzaldehyde.

Molecular Properties

Compound Name2-bromo-4-fluoro-5-methoxybenzaldehyde
PubChem CID23157907
Molecular FormulaC8H6BrFO2
Molecular Weight233.04 g/mol
Exact Mass231.95
IUPAC Name2-bromo-4-fluoro-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(Br)cc1F
InChIInChI=1S/C8H6BrFO2/c1-12-8-2-5(4-11)6(9)3-7(8)10/h2-4H,1H3
InChIKeyOQDUONHFGRRMGY-UHFFFAOYSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.04
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-5-methoxybenzaldehyde?
The IUPAC name of 2-bromo-4-fluoro-5-methoxybenzaldehyde (CID 23157907) is 2-bromo-4-fluoro-5-methoxybenzaldehyde.
What is the SMILES notation for 2-bromo-4-fluoro-5-methoxybenzaldehyde?
The canonical SMILES for 2-bromo-4-fluoro-5-methoxybenzaldehyde is COc1cc(C=O)c(Br)cc1F.
What is the InChIKey of 2-bromo-4-fluoro-5-methoxybenzaldehyde?
The InChIKey is OQDUONHFGRRMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO2/c1-12-8-2-5(4-11)6(9)3-7(8)10/h2-4H,1H3.
What are the key properties of 2-bromo-4-fluoro-5-methoxybenzaldehyde?
2-bromo-4-fluoro-5-methoxybenzaldehyde has a molecular weight of 233.04 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-5-methoxybenzaldehyde is sourced from PubChem (CID 23157907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).