2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde

C10H6BrF3O3 — CID 171000313

IUPAC2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde
SMILESCC(=O)c1c(C=O)ccc(Br)c1OC(F)(F)F
InChIInChI=1S/C10H6BrF3O3/c1-5(16)8-6(4-15)2-3-7(11)9(8)17-10(12,13)14/h2-4H,1H3
InChIKeyORLCRWCZVOTGLU-UHFFFAOYSA-N
MW311.05 g/mol
LogP3.36
Rot. Bonds3

About 2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde

2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde (PubChem CID 171000313) has the molecular formula C10H6BrF3O3 and a molecular weight of 311.05 g/mol. Its IUPAC name is 2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde
PubChem CID171000313
Molecular FormulaC10H6BrF3O3
Molecular Weight311.05 g/mol
Exact Mass309.95
IUPAC Name2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde
SMILESCC(=O)c1c(C=O)ccc(Br)c1OC(F)(F)F
InChIInChI=1S/C10H6BrF3O3/c1-5(16)8-6(4-15)2-3-7(11)9(8)17-10(12,13)14/h2-4H,1H3
InChIKeyORLCRWCZVOTGLU-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.05
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde (CID 171000313) is 2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde is CC(=O)c1c(C=O)ccc(Br)c1OC(F)(F)F.
What is the InChIKey of 2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde?
The InChIKey is ORLCRWCZVOTGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3O3/c1-5(16)8-6(4-15)2-3-7(11)9(8)17-10(12,13)14/h2-4H,1H3.
What are the key properties of 2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde?
2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde has a molecular weight of 311.05 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 171000313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).