3-acetyl-4-ethoxy-2-fluorobenzaldehyde

C11H11FO3 — CID 171003136

IUPAC3-acetyl-4-ethoxy-2-fluorobenzaldehyde
SMILESCCOc1ccc(C=O)c(F)c1C(C)=O
InChIInChI=1S/C11H11FO3/c1-3-15-9-5-4-8(6-13)11(12)10(9)7(2)14/h4-6H,3H2,1-2H3
InChIKeyWPVROAUJPHAQQL-UHFFFAOYSA-N
MW210.20 g/mol
LogP2.24
Rot. Bonds4

About 3-acetyl-4-ethoxy-2-fluorobenzaldehyde

3-acetyl-4-ethoxy-2-fluorobenzaldehyde (PubChem CID 171003136) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is 3-acetyl-4-ethoxy-2-fluorobenzaldehyde.

Molecular Properties

Compound Name3-acetyl-4-ethoxy-2-fluorobenzaldehyde
PubChem CID171003136
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name3-acetyl-4-ethoxy-2-fluorobenzaldehyde
SMILESCCOc1ccc(C=O)c(F)c1C(C)=O
InChIInChI=1S/C11H11FO3/c1-3-15-9-5-4-8(6-13)11(12)10(9)7(2)14/h4-6H,3H2,1-2H3
InChIKeyWPVROAUJPHAQQL-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 52.24
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

4-ethoxy-2,3-difluorobenzaldehyde
CID 14495625
3-acetyl-2-fluoro-4-methylbenzaldehyde
CID 171010106
4-ethoxy-2,3-dihydroxybenzaldehyde
CID 44887021
3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde
CID 171022119
1-(2,3-dichloro-6-ethoxyphenyl)ethanone
CID 171007787
(E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid
CID 46737624
3-ethoxy-4-formylbenzoic acid
CID 21100742
1-(2-ethoxy-6-ethylphenyl)ethanone
CID 147544535
3-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171021510
1-(2-ethoxy-6-methylphenyl)ethanone
CID 54221624
1-[6-ethoxy-3-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171020281
1-[2-(difluoromethyl)-6-ethoxyphenyl]ethanone
CID 170996692

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-ethoxy-2-fluorobenzaldehyde?
The IUPAC name of 3-acetyl-4-ethoxy-2-fluorobenzaldehyde (CID 171003136) is 3-acetyl-4-ethoxy-2-fluorobenzaldehyde.
What is the SMILES notation for 3-acetyl-4-ethoxy-2-fluorobenzaldehyde?
The canonical SMILES for 3-acetyl-4-ethoxy-2-fluorobenzaldehyde is CCOc1ccc(C=O)c(F)c1C(C)=O.
What is the InChIKey of 3-acetyl-4-ethoxy-2-fluorobenzaldehyde?
The InChIKey is WPVROAUJPHAQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-3-15-9-5-4-8(6-13)11(12)10(9)7(2)14/h4-6H,3H2,1-2H3.
What are the key properties of 3-acetyl-4-ethoxy-2-fluorobenzaldehyde?
3-acetyl-4-ethoxy-2-fluorobenzaldehyde has a molecular weight of 210.20 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-ethoxy-2-fluorobenzaldehyde is sourced from PubChem (CID 171003136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).