3-bromo-5-(trifluoromethoxy)benzaldehyde

C8H4BrF3O2 — CID 5006711

IUPAC3-bromo-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C8H4BrF3O2/c9-6-1-5(4-13)2-7(3-6)14-8(10,11)12/h1-4H
InChIKeyALIVUZVZCLVJQN-UHFFFAOYSA-N
MW269.02 g/mol
LogP3.16
Rot. Bonds2

About 3-bromo-5-(trifluoromethoxy)benzaldehyde

3-bromo-5-(trifluoromethoxy)benzaldehyde (PubChem CID 5006711) has the molecular formula C8H4BrF3O2 and a molecular weight of 269.02 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethoxy)benzaldehyde
PubChem CID5006711
Molecular FormulaC8H4BrF3O2
Molecular Weight269.02 g/mol
Exact Mass267.93
IUPAC Name3-bromo-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C8H4BrF3O2/c9-6-1-5(4-13)2-7(3-6)14-8(10,11)12/h1-4H
InChIKeyALIVUZVZCLVJQN-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.02
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-5-(trifluoromethoxy)benzaldehyde 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-bromo-5-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-bromo-5-(trifluoromethoxy)benzaldehyde (CID 5006711) is 3-bromo-5-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-bromo-5-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-bromo-5-(trifluoromethoxy)benzaldehyde is O=Cc1cc(Br)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-(trifluoromethoxy)benzaldehyde?
The InChIKey is ALIVUZVZCLVJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3O2/c9-6-1-5(4-13)2-7(3-6)14-8(10,11)12/h1-4H.
What are the key properties of 3-bromo-5-(trifluoromethoxy)benzaldehyde?
3-bromo-5-(trifluoromethoxy)benzaldehyde has a molecular weight of 269.02 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 5006711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).