2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)acetaldehyde

C8H5BrF2O2 — CID 83900436

IUPAC2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)acetaldehyde
SMILESO=CCc1cc(F)c(F)c(Br)c1O
InChIInChI=1S/C8H5BrF2O2/c9-6-7(11)5(10)3-4(1-2-12)8(6)13/h2-3,13H,1H2
InChIKeyDBPVICZDLOVIGP-UHFFFAOYSA-N
MW251.03 g/mol
LogP2.17
Rot. Bonds2

About 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)acetaldehyde

2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)acetaldehyde (PubChem CID 83900436) has the molecular formula C8H5BrF2O2 and a molecular weight of 251.03 g/mol. Its IUPAC name is 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)acetaldehyde
PubChem CID83900436
Molecular FormulaC8H5BrF2O2
Molecular Weight251.03 g/mol
Exact Mass249.94
IUPAC Name2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)acetaldehyde
SMILESO=CCc1cc(F)c(F)c(Br)c1O
InChIInChI=1S/C8H5BrF2O2/c9-6-7(11)5(10)3-4(1-2-12)8(6)13/h2-3,13H,1H2
InChIKeyDBPVICZDLOVIGP-UHFFFAOYSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 52.17
H-Bond Donors ≤ 51
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-4,5-difluoro-2-hydroxyphenyl)acetaldehyde?
The IUPAC name of 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)acetaldehyde (CID 83900436) is 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)acetaldehyde.
What is the SMILES notation for 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)acetaldehyde?
The canonical SMILES for 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)acetaldehyde is O=CCc1cc(F)c(F)c(Br)c1O.
What is the InChIKey of 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)acetaldehyde?
The InChIKey is DBPVICZDLOVIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2O2/c9-6-7(11)5(10)3-4(1-2-12)8(6)13/h2-3,13H,1H2.
What are the key properties of 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)acetaldehyde?
2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)acetaldehyde has a molecular weight of 251.03 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)acetaldehyde is sourced from PubChem (CID 83900436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).