2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde

C9H7BrClFO2 — CID 88540358

IUPAC2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde
SMILESCOc1c(CC=O)cc(Cl)c(F)c1Br
InChIInChI=1S/C9H7BrClFO2/c1-14-9-5(2-3-13)4-6(11)8(12)7(9)10/h3-4H,2H2,1H3
InChIKeyZSTNMVSKZDPBGN-UHFFFAOYSA-N
MW281.51 g/mol
LogP2.99
Rot. Bonds3

About 2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde

2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde (PubChem CID 88540358) has the molecular formula C9H7BrClFO2 and a molecular weight of 281.51 g/mol. Its IUPAC name is 2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde
PubChem CID88540358
Molecular FormulaC9H7BrClFO2
Molecular Weight281.51 g/mol
Exact Mass279.93
IUPAC Name2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde
SMILESCOc1c(CC=O)cc(Cl)c(F)c1Br
InChIInChI=1S/C9H7BrClFO2/c1-14-9-5(2-3-13)4-6(11)8(12)7(9)10/h3-4H,2H2,1H3
InChIKeyZSTNMVSKZDPBGN-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde?
The IUPAC name of 2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde (CID 88540358) is 2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde.
What is the SMILES notation for 2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde?
The canonical SMILES for 2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde is COc1c(CC=O)cc(Cl)c(F)c1Br.
What is the InChIKey of 2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde?
The InChIKey is ZSTNMVSKZDPBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClFO2/c1-14-9-5(2-3-13)4-6(11)8(12)7(9)10/h3-4H,2H2,1H3.
What are the key properties of 2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde?
2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde has a molecular weight of 281.51 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde is sourced from PubChem (CID 88540358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).