3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde

C12H11F3O3 — CID 171022119

IUPAC3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde
SMILESCCOc1c(C=O)ccc(C(F)(F)F)c1C(C)=O
InChIInChI=1S/C12H11F3O3/c1-3-18-11-8(6-16)4-5-9(12(13,14)15)10(11)7(2)17/h4-6H,3H2,1-2H3
InChIKeyKDFCBVTWTFQXBL-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.12
Rot. Bonds4

About 3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde

3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde (PubChem CID 171022119) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde
PubChem CID171022119
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde
SMILESCCOc1c(C=O)ccc(C(F)(F)F)c1C(C)=O
InChIInChI=1S/C12H11F3O3/c1-3-18-11-8(6-16)4-5-9(12(13,14)15)10(11)7(2)17/h4-6H,3H2,1-2H3
InChIKeyKDFCBVTWTFQXBL-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

1-[2-ethoxy-3-iodo-6-(trifluoromethyl)phenyl]ethanone
CID 171020211
2-acetyl-3-fluoro-4-(trifluoromethyl)benzaldehyde
CID 171015628
3-acetyl-4-ethoxy-2-fluorobenzaldehyde
CID 171003136
1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone
CID 171001210
1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171033763
2-acetyl-4-fluoro-3-(trifluoromethyl)benzaldehyde
CID 171015255
2-hydroxy-3-methoxy-4-(trifluoromethyl)benzaldehyde
CID 84685306
2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941
3,5-dichloro-4-ethoxy-N-[4-formyl-3-(trifluoromethyl)phenyl]benzamide
CID 88964633
2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde
CID 134640560
2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde
CID 171008550
3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde
CID 171023497

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde (CID 171022119) is 3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde is CCOc1c(C=O)ccc(C(F)(F)F)c1C(C)=O.
What is the InChIKey of 3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde?
The InChIKey is KDFCBVTWTFQXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-3-18-11-8(6-16)4-5-9(12(13,14)15)10(11)7(2)17/h4-6H,3H2,1-2H3.
What are the key properties of 3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde?
3-acetyl-2-ethoxy-4-(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-2-ethoxy-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171022119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).