2-bromo-6-fluoro-4-methoxybenzaldehyde

C8H6BrFO2 — CID 86058305

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

About 2-bromo-6-fluoro-4-methoxybenzaldehyde

2-bromo-6-fluoro-4-methoxybenzaldehyde (PubChem CID 86058305) has the molecular formula C8H6BrFO2 and a molecular weight of 233.04 g/mol. Its IUPAC name is 2-bromo-6-fluoro-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-bromo-6-fluoro-4-methoxybenzaldehyde
PubChem CID86058305
Molecular FormulaC8H6BrFO2
Molecular Weight233.04 g/mol
Exact Mass231.95
IUPAC Name2-bromo-6-fluoro-4-methoxybenzaldehyde
SMILESCOc1cc(F)c(C=O)c(Br)c1
InChIInChI=1S/C8H6BrFO2/c1-12-5-2-7(9)6(4-11)8(10)3-5/h2-4H,1H3
InChIKeyTTZKKHUXJNHZRN-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-6-fluoro-4-methoxybenzaldehyde?
The IUPAC name of 2-bromo-6-fluoro-4-methoxybenzaldehyde (CID 86058305) is 2-bromo-6-fluoro-4-methoxybenzaldehyde.
What is the SMILES notation for 2-bromo-6-fluoro-4-methoxybenzaldehyde?
The canonical SMILES for 2-bromo-6-fluoro-4-methoxybenzaldehyde is COc1cc(F)c(C=O)c(Br)c1.
What is the InChIKey of 2-bromo-6-fluoro-4-methoxybenzaldehyde?
The InChIKey is TTZKKHUXJNHZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO2/c1-12-5-2-7(9)6(4-11)8(10)3-5/h2-4H,1H3.
What are the key properties of 2-bromo-6-fluoro-4-methoxybenzaldehyde?
2-bromo-6-fluoro-4-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-6-fluoro-4-methoxybenzaldehyde is sourced from PubChem (CID 86058305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).