3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde

C12H11F3O3 — CID 171023497

IUPAC3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde
SMILESCCOc1cc(C=O)c(C(F)(F)F)c(C(C)=O)c1
InChIInChI=1S/C12H11F3O3/c1-3-18-9-4-8(6-16)11(12(13,14)15)10(5-9)7(2)17/h4-6H,3H2,1-2H3
InChIKeyUHAGVTURJVGJAJ-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.12
Rot. Bonds4

About 3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde

3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde (PubChem CID 171023497) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde
PubChem CID171023497
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde
SMILESCCOc1cc(C=O)c(C(F)(F)F)c(C(C)=O)c1
InChIInChI=1S/C12H11F3O3/c1-3-18-9-4-8(6-16)11(12(13,14)15)10(5-9)7(2)17/h4-6H,3H2,1-2H3
InChIKeyUHAGVTURJVGJAJ-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-5-ethoxy-2-iodobenzaldehyde
CID 171024794
2-acetyl-3-bromo-5-ethoxybenzaldehyde
CID 171001063
1-[5-chloro-3-ethoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171002694
1-[5-(difluoromethoxy)-3-ethyl-2-(trifluoromethyl)phenyl]ethanone
CID 171031662
3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde
CID 118837666
3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde
CID 171022119
1-[2-(difluoromethyl)-5-ethoxy-3-ethylphenyl]ethanone
CID 171032429
3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde
CID 171021631
5-acetyl-4-bromo-2-ethoxybenzaldehyde
CID 171001056
1-(2,5-diethoxyphenyl)ethanone
CID 4075332
3-acetyl-5-ethoxy-2-fluorobenzonitrile
CID 131536022
1-[3-chloro-4-ethoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171007428

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde (CID 171023497) is 3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde is CCOc1cc(C=O)c(C(F)(F)F)c(C(C)=O)c1.
What is the InChIKey of 3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde?
The InChIKey is UHAGVTURJVGJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-3-18-9-4-8(6-16)11(12(13,14)15)10(5-9)7(2)17/h4-6H,3H2,1-2H3.
What are the key properties of 3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde?
3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde has a molecular weight of 260.21 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171023497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).