5-acetyl-4-fluoro-2-methoxybenzaldehyde

C10H9FO3 — CID 171009098

IUPAC5-acetyl-4-fluoro-2-methoxybenzaldehyde
SMILESCOc1cc(F)c(C(C)=O)cc1C=O
InChIInChI=1S/C10H9FO3/c1-6(13)8-3-7(5-12)10(14-2)4-9(8)11/h3-5H,1-2H3
InChIKeyWITOYRYPTWRROY-UHFFFAOYSA-N
MW196.18 g/mol
LogP1.85
Rot. Bonds3

About 5-acetyl-4-fluoro-2-methoxybenzaldehyde

5-acetyl-4-fluoro-2-methoxybenzaldehyde (PubChem CID 171009098) has the molecular formula C10H9FO3 and a molecular weight of 196.18 g/mol. Its IUPAC name is 5-acetyl-4-fluoro-2-methoxybenzaldehyde.

Molecular Properties

Compound Name5-acetyl-4-fluoro-2-methoxybenzaldehyde
PubChem CID171009098
Molecular FormulaC10H9FO3
Molecular Weight196.18 g/mol
Exact Mass196.05
IUPAC Name5-acetyl-4-fluoro-2-methoxybenzaldehyde
SMILESCOc1cc(F)c(C(C)=O)cc1C=O
InChIInChI=1S/C10H9FO3/c1-6(13)8-3-7(5-12)10(14-2)4-9(8)11/h3-5H,1-2H3
InChIKeyWITOYRYPTWRROY-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.85
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

5-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171022024
5-acetyl-4-fluoro-2-methylbenzaldehyde
CID 171010251
1-(2,4-difluoro-5-methoxyphenyl)ethanone
CID 117280345
5-fluoro-2,4-dimethoxybenzaldehyde
CID 10035290
4-fluoro-2-methoxy-5-methylbenzaldehyde
CID 54566251
2-(2-fluoro-5-formyl-4-methoxyphenyl)-2-hydroxyacetic acid
CID 171009531
2-acetyl-4-chloro-5-methoxybenzaldehyde
CID 171002422
5-formyl-2-iodo-4-methoxybenzamide
CID 171015652
5-formyl-2-iodo-4-methoxybenzoyl chloride
CID 171015548
1-(2,5-difluoro-3-methoxyphenyl)ethanone
CID 84660399
2-amino-4-formyl-5-methoxybenzamide
CID 58768479
1-(5-fluoro-2-methoxy-4-nitrophenyl)ethanone
CID 131610488

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-fluoro-2-methoxybenzaldehyde?
The IUPAC name of 5-acetyl-4-fluoro-2-methoxybenzaldehyde (CID 171009098) is 5-acetyl-4-fluoro-2-methoxybenzaldehyde.
What is the SMILES notation for 5-acetyl-4-fluoro-2-methoxybenzaldehyde?
The canonical SMILES for 5-acetyl-4-fluoro-2-methoxybenzaldehyde is COc1cc(F)c(C(C)=O)cc1C=O.
What is the InChIKey of 5-acetyl-4-fluoro-2-methoxybenzaldehyde?
The InChIKey is WITOYRYPTWRROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO3/c1-6(13)8-3-7(5-12)10(14-2)4-9(8)11/h3-5H,1-2H3.
What are the key properties of 5-acetyl-4-fluoro-2-methoxybenzaldehyde?
5-acetyl-4-fluoro-2-methoxybenzaldehyde has a molecular weight of 196.18 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-fluoro-2-methoxybenzaldehyde is sourced from PubChem (CID 171009098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).