3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid

C12H15FO4 — CID 146594826

IUPAC3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid
SMILESCOc1cc(OC(C)(C)CC(=O)O)ccc1F
InChIInChI=1S/C12H15FO4/c1-12(2,7-11(14)15)17-8-4-5-9(13)10(6-8)16-3/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyQJSHTFRXQZNPSN-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.47
Rot. Bonds5

About 3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid

3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid (PubChem CID 146594826) has the molecular formula C12H15FO4 and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid
PubChem CID146594826
Molecular FormulaC12H15FO4
Molecular Weight242.25 g/mol
Exact Mass242.10
IUPAC Name3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid
SMILESCOc1cc(OC(C)(C)CC(=O)O)ccc1F
InChIInChI=1S/C12H15FO4/c1-12(2,7-11(14)15)17-8-4-5-9(13)10(6-8)16-3/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyQJSHTFRXQZNPSN-UHFFFAOYSA-N
XLogP2.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid?
The IUPAC name of 3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid (CID 146594826) is 3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid is COc1cc(OC(C)(C)CC(=O)O)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid?
The InChIKey is QJSHTFRXQZNPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4/c1-12(2,7-11(14)15)17-8-4-5-9(13)10(6-8)16-3/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid?
3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid has a molecular weight of 242.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid is sourced from PubChem (CID 146594826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).