2-(5-bromo-2,4-difluorophenyl)acetaldehyde

C8H5BrF2O — CID 87241512

IUPAC2-(5-bromo-2,4-difluorophenyl)acetaldehyde
SMILESO=CCc1cc(Br)c(F)cc1F
InChIInChI=1S/C8H5BrF2O/c9-6-3-5(1-2-12)7(10)4-8(6)11/h2-4H,1H2
InChIKeyNBCDIFVNJOFCRQ-UHFFFAOYSA-N
MW235.03 g/mol
LogP2.47
Rot. Bonds2

About 2-(5-bromo-2,4-difluorophenyl)acetaldehyde

2-(5-bromo-2,4-difluorophenyl)acetaldehyde (PubChem CID 87241512) has the molecular formula C8H5BrF2O and a molecular weight of 235.03 g/mol. Its IUPAC name is 2-(5-bromo-2,4-difluorophenyl)acetaldehyde.

Molecular Properties

Compound Name2-(5-bromo-2,4-difluorophenyl)acetaldehyde
PubChem CID87241512
Molecular FormulaC8H5BrF2O
Molecular Weight235.03 g/mol
Exact Mass233.95
IUPAC Name2-(5-bromo-2,4-difluorophenyl)acetaldehyde
SMILESO=CCc1cc(Br)c(F)cc1F
InChIInChI=1S/C8H5BrF2O/c9-6-3-5(1-2-12)7(10)4-8(6)11/h2-4H,1H2
InChIKeyNBCDIFVNJOFCRQ-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.03
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-difluorophenyl)acetaldehyde?
The IUPAC name of 2-(5-bromo-2,4-difluorophenyl)acetaldehyde (CID 87241512) is 2-(5-bromo-2,4-difluorophenyl)acetaldehyde.
What is the SMILES notation for 2-(5-bromo-2,4-difluorophenyl)acetaldehyde?
The canonical SMILES for 2-(5-bromo-2,4-difluorophenyl)acetaldehyde is O=CCc1cc(Br)c(F)cc1F.
What is the InChIKey of 2-(5-bromo-2,4-difluorophenyl)acetaldehyde?
The InChIKey is NBCDIFVNJOFCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2O/c9-6-3-5(1-2-12)7(10)4-8(6)11/h2-4H,1H2.
What are the key properties of 2-(5-bromo-2,4-difluorophenyl)acetaldehyde?
2-(5-bromo-2,4-difluorophenyl)acetaldehyde has a molecular weight of 235.03 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-difluorophenyl)acetaldehyde is sourced from PubChem (CID 87241512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).