2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid

C12H12F4O4 — CID 102747684

IUPAC2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid
SMILESCCOC(COc1ccc(F)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H12F4O4/c1-2-19-10(11(17)18)6-20-7-3-4-9(13)8(5-7)12(14,15)16/h3-5,10H,2,6H2,1H3,(H,17,18)
InChIKeyRHVLGDXFDNBHMW-UHFFFAOYSA-N
MW296.22 g/mol
LogP2.71
Rot. Bonds6

About 2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid

2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 102747684) has the molecular formula C12H12F4O4 and a molecular weight of 296.22 g/mol. Its IUPAC name is 2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID102747684
Molecular FormulaC12H12F4O4
Molecular Weight296.22 g/mol
Exact Mass296.07
IUPAC Name2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid
SMILESCCOC(COc1ccc(F)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H12F4O4/c1-2-19-10(11(17)18)6-20-7-3-4-9(13)8(5-7)12(14,15)16/h3-5,10H,2,6H2,1H3,(H,17,18)
InChIKeyRHVLGDXFDNBHMW-UHFFFAOYSA-N
XLogP2.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-3-fluorophenoxy)-2-ethoxypropanoic acid
CID 82727545
3-(2,5-difluorophenoxy)-2-ethoxypropanoic acid
CID 63272996
2-ethoxy-3-phenoxypropanoic acid
CID 63074298
ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate
CID 168869982
(2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid
CID 156827583
2-ethoxy-3-(4-propoxyphenoxy)propanoic acid
CID 63074316
3-(2,3-dihydro-1H-inden-5-yloxy)-2-ethoxypropanoic acid
CID 63072782
2-ethoxy-3-[4-(hydroxymethyl)phenoxy]propanoic acid
CID 63073122
3-(3-bromophenoxy)-2-ethoxypropanoic acid
CID 63074820
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methylpropanoic acid
CID 102746826
2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride
CID 14391759
2-ethoxy-3-[4-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 63074115

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid (CID 102747684) is 2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid is CCOC(COc1ccc(F)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is RHVLGDXFDNBHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O4/c1-2-19-10(11(17)18)6-20-7-3-4-9(13)8(5-7)12(14,15)16/h3-5,10H,2,6H2,1H3,(H,17,18).
What are the key properties of 2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid?
2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 296.22 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 102747684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).