3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal

C10H8BrF3O2 — CID 134621372

IUPAC3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal
SMILESO=CCCc1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C10H8BrF3O2/c11-9-6-8(16-10(12,13)14)4-3-7(9)2-1-5-15/h3-6H,1-2H2
InChIKeyGEYZEVGZWNRDTK-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.48
Rot. Bonds4

About 3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal

3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal (PubChem CID 134621372) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is 3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal.

Molecular Properties

Compound Name3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal
PubChem CID134621372
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Name3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal
SMILESO=CCCc1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C10H8BrF3O2/c11-9-6-8(16-10(12,13)14)4-3-7(9)2-1-5-15/h3-6H,1-2H2
InChIKeyGEYZEVGZWNRDTK-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal?
The IUPAC name of 3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal (CID 134621372) is 3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal.
What is the SMILES notation for 3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal?
The canonical SMILES for 3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal is O=CCCc1ccc(OC(F)(F)F)cc1Br.
What is the InChIKey of 3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal?
The InChIKey is GEYZEVGZWNRDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c11-9-6-8(16-10(12,13)14)4-3-7(9)2-1-5-15/h3-6H,1-2H2.
What are the key properties of 3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal?
3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal has a molecular weight of 297.07 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal is sourced from PubChem (CID 134621372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).