(3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid

C12H13FO4 — CID 107714469

IUPAC(3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid
SMILESCC(=O)c1ccc(O[C@H](C)CC(=O)O)cc1F
InChIInChI=1S/C12H13FO4/c1-7(5-12(15)16)17-9-3-4-10(8(2)14)11(13)6-9/h3-4,6-7H,5H2,1-2H3,(H,15,16)/t7-/m1/s1
InChIKeyGYPQJQYWEFHHNY-SSDOTTSWSA-N
MW240.23 g/mol
LogP2.27
Rot. Bonds5

About (3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid

(3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid (PubChem CID 107714469) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is (3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid
PubChem CID107714469
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name(3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid
SMILESCC(=O)c1ccc(O[C@H](C)CC(=O)O)cc1F
InChIInChI=1S/C12H13FO4/c1-7(5-12(15)16)17-9-3-4-10(8(2)14)11(13)6-9/h3-4,6-7H,5H2,1-2H3,(H,15,16)/t7-/m1/s1
InChIKeyGYPQJQYWEFHHNY-SSDOTTSWSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-chloro-3-fluorophenoxy)butanoic acid
CID 103548134
3-(4-acetyl-3-fluorophenoxy)butan-2-one
CID 107717446
3-(3-fluoro-4-nitrophenoxy)butanoic acid
CID 115000279
4-(3,4-difluorophenoxy)pentan-2-one
CID 64698357
2-(4-acetyl-3-fluorophenoxy)-2-phenylacetic acid
CID 107714446
2-(4-acetyl-3-fluorophenoxy)-N-(2-methylpropyl)propanamide
CID 107719421
1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanone
CID 22363866
(4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide
CID 107719077
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
CID 104922117
(3R)-3-(2,3,5,6-tetrafluorophenoxy)butanoic acid
CID 103548238
3-(4-ethylphenoxy)butanoic acid
CID 43535961

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid?
The IUPAC name of (3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid (CID 107714469) is (3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid.
What is the SMILES notation for (3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid?
The canonical SMILES for (3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid is CC(=O)c1ccc(O[C@H](C)CC(=O)O)cc1F.
What is the InChIKey of (3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid?
The InChIKey is GYPQJQYWEFHHNY-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13FO4/c1-7(5-12(15)16)17-9-3-4-10(8(2)14)11(13)6-9/h3-4,6-7H,5H2,1-2H3,(H,15,16)/t7-/m1/s1.
What are the key properties of (3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid?
(3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid has a molecular weight of 240.23 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid is sourced from PubChem (CID 107714469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).