5-(4-acetyl-3-fluorophenoxy)pentan-2-one

C13H15FO3 — CID 107717486

IUPAC5-(4-acetyl-3-fluorophenoxy)pentan-2-one
SMILESCC(=O)CCCOc1ccc(C(C)=O)c(F)c1
InChIInChI=1S/C13H15FO3/c1-9(15)4-3-7-17-11-5-6-12(10(2)16)13(14)8-11/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNNAZLQRMRSBJNH-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.78
Rot. Bonds6

About 5-(4-acetyl-3-fluorophenoxy)pentan-2-one

5-(4-acetyl-3-fluorophenoxy)pentan-2-one (PubChem CID 107717486) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 5-(4-acetyl-3-fluorophenoxy)pentan-2-one.

Molecular Properties

Compound Name5-(4-acetyl-3-fluorophenoxy)pentan-2-one
PubChem CID107717486
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name5-(4-acetyl-3-fluorophenoxy)pentan-2-one
SMILESCC(=O)CCCOc1ccc(C(C)=O)c(F)c1
InChIInChI=1S/C13H15FO3/c1-9(15)4-3-7-17-11-5-6-12(10(2)16)13(14)8-11/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNNAZLQRMRSBJNH-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
(4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide
CID 107719077
1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanone
CID 22363866
1-[2-fluoro-4-(2-methylidenebutoxy)phenyl]ethanone
CID 103907370
4-butoxy-2-fluorobenzoate
CID 7015592
1-[2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]ethanone
CID 91863363
ethyl 2-(4-acetyl-3-fluorophenoxy)acetate
CID 69405523
1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone
CID 107715578
1-[4-[(2-ethylphenyl)methoxy]-2-fluorophenyl]ethanone
CID 91863374
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
1-(2-fluoro-5-propoxyphenyl)ethanone
CID 83988784
4-(3-aminopropoxy)-2-fluorobenzoic acid
CID 107675382

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetyl-3-fluorophenoxy)pentan-2-one?
The IUPAC name of 5-(4-acetyl-3-fluorophenoxy)pentan-2-one (CID 107717486) is 5-(4-acetyl-3-fluorophenoxy)pentan-2-one.
What is the SMILES notation for 5-(4-acetyl-3-fluorophenoxy)pentan-2-one?
The canonical SMILES for 5-(4-acetyl-3-fluorophenoxy)pentan-2-one is CC(=O)CCCOc1ccc(C(C)=O)c(F)c1.
What is the InChIKey of 5-(4-acetyl-3-fluorophenoxy)pentan-2-one?
The InChIKey is NNAZLQRMRSBJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-9(15)4-3-7-17-11-5-6-12(10(2)16)13(14)8-11/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 5-(4-acetyl-3-fluorophenoxy)pentan-2-one?
5-(4-acetyl-3-fluorophenoxy)pentan-2-one has a molecular weight of 238.26 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetyl-3-fluorophenoxy)pentan-2-one is sourced from PubChem (CID 107717486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).