3-(4-acetyl-3-fluorophenoxy)butan-2-one

C12H13FO3 — CID 107717446

IUPAC3-(4-acetyl-3-fluorophenoxy)butan-2-one
SMILESCC(=O)c1ccc(OC(C)C(C)=O)cc1F
InChIInChI=1S/C12H13FO3/c1-7(14)9(3)16-10-4-5-11(8(2)15)12(13)6-10/h4-6,9H,1-3H3
InChIKeyZHIVWGWYGLFCFG-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.38
Rot. Bonds4

About 3-(4-acetyl-3-fluorophenoxy)butan-2-one

3-(4-acetyl-3-fluorophenoxy)butan-2-one (PubChem CID 107717446) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 3-(4-acetyl-3-fluorophenoxy)butan-2-one.

Molecular Properties

Compound Name3-(4-acetyl-3-fluorophenoxy)butan-2-one
PubChem CID107717446
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name3-(4-acetyl-3-fluorophenoxy)butan-2-one
SMILESCC(=O)c1ccc(OC(C)C(C)=O)cc1F
InChIInChI=1S/C12H13FO3/c1-7(14)9(3)16-10-4-5-11(8(2)15)12(13)6-10/h4-6,9H,1-3H3
InChIKeyZHIVWGWYGLFCFG-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-acetyl-3-fluorophenoxy)-N-(2-methylpropyl)propanamide
CID 107719421
(3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid
CID 107714469
(3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one
CID 1489408
2-(4-acetyl-3-fluorophenoxy)-2-phenylacetic acid
CID 107714446
(2R)-2-(4-carbamoyl-3-fluorophenoxy)propanoic acid
CID 103338112
1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanone
CID 22363866
(4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide
CID 107719077
1-(2,4-difluorophenyl)-2-(4-fluorophenoxy)propan-1-one
CID 43232352
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
CID 104922117
1-[4-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethoxy]-2-fluorophenyl]ethanone
CID 75468717
5-(4-acetyl-3-fluorophenoxy)pentan-2-one
CID 107717486

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3-fluorophenoxy)butan-2-one?
The IUPAC name of 3-(4-acetyl-3-fluorophenoxy)butan-2-one (CID 107717446) is 3-(4-acetyl-3-fluorophenoxy)butan-2-one.
What is the SMILES notation for 3-(4-acetyl-3-fluorophenoxy)butan-2-one?
The canonical SMILES for 3-(4-acetyl-3-fluorophenoxy)butan-2-one is CC(=O)c1ccc(OC(C)C(C)=O)cc1F.
What is the InChIKey of 3-(4-acetyl-3-fluorophenoxy)butan-2-one?
The InChIKey is ZHIVWGWYGLFCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-7(14)9(3)16-10-4-5-11(8(2)15)12(13)6-10/h4-6,9H,1-3H3.
What are the key properties of 3-(4-acetyl-3-fluorophenoxy)butan-2-one?
3-(4-acetyl-3-fluorophenoxy)butan-2-one has a molecular weight of 224.23 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3-fluorophenoxy)butan-2-one is sourced from PubChem (CID 107717446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).