4-bromo-3-(trifluoromethoxy)benzaldehyde

C8H4BrF3O2 — CID 23497475

IUPAC4-bromo-3-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(Br)c(OC(F)(F)F)c1
InChIInChI=1S/C8H4BrF3O2/c9-6-2-1-5(4-13)3-7(6)14-8(10,11)12/h1-4H
InChIKeyOXGOZHICCQUYTM-UHFFFAOYSA-N
MW269.02 g/mol
LogP3.16
Rot. Bonds2

About 4-bromo-3-(trifluoromethoxy)benzaldehyde

4-bromo-3-(trifluoromethoxy)benzaldehyde (PubChem CID 23497475) has the molecular formula C8H4BrF3O2 and a molecular weight of 269.02 g/mol. Its IUPAC name is 4-bromo-3-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name4-bromo-3-(trifluoromethoxy)benzaldehyde
PubChem CID23497475
Molecular FormulaC8H4BrF3O2
Molecular Weight269.02 g/mol
Exact Mass267.93
IUPAC Name4-bromo-3-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(Br)c(OC(F)(F)F)c1
InChIInChI=1S/C8H4BrF3O2/c9-6-2-1-5(4-13)3-7(6)14-8(10,11)12/h1-4H
InChIKeyOXGOZHICCQUYTM-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 4-bromo-3-(trifluoromethoxy)benzaldehyde (CID 23497475) is 4-bromo-3-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 4-bromo-3-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 4-bromo-3-(trifluoromethoxy)benzaldehyde is O=Cc1ccc(Br)c(OC(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-(trifluoromethoxy)benzaldehyde?
The InChIKey is OXGOZHICCQUYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3O2/c9-6-2-1-5(4-13)3-7(6)14-8(10,11)12/h1-4H.
What are the key properties of 4-bromo-3-(trifluoromethoxy)benzaldehyde?
4-bromo-3-(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 4-bromo-3-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 23497475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).