(2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid

C11H8F4O4 — CID 156827583

IUPAC(2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid
SMILESO=CC[C@H](Oc1ccc(F)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H8F4O4/c12-8-2-1-6(5-7(8)11(13,14)15)19-9(3-4-16)10(17)18/h1-2,4-5,9H,3H2,(H,17,18)/t9-/m0/s1
InChIKeyNGOAEPHDCKKLGR-VIFPVBQESA-N
MW280.17 g/mol
LogP2.27
Rot. Bonds5

About (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid

(2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid (PubChem CID 156827583) has the molecular formula C11H8F4O4 and a molecular weight of 280.17 g/mol. Its IUPAC name is (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid
PubChem CID156827583
Molecular FormulaC11H8F4O4
Molecular Weight280.17 g/mol
Exact Mass280.04
IUPAC Name(2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid
SMILESO=CC[C@H](Oc1ccc(F)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H8F4O4/c12-8-2-1-6(5-7(8)11(13,14)15)19-9(3-4-16)10(17)18/h1-2,4-5,9H,3H2,(H,17,18)/t9-/m0/s1
InChIKeyNGOAEPHDCKKLGR-VIFPVBQESA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanamide;ethane
CID 156827594
2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride
CID 14391759
ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate
CID 168869982
2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid
CID 102747684
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid
CID 18643865
4-(difluoromethoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 71669364
methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate
CID 102746818
[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 118593314
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate
CID 118593253
[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroethyl carbonate
CID 118593360
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methylpropanoic acid
CID 102746826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid (CID 156827583) is (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid is O=CC[C@H](Oc1ccc(F)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid?
The InChIKey is NGOAEPHDCKKLGR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H8F4O4/c12-8-2-1-6(5-7(8)11(13,14)15)19-9(3-4-16)10(17)18/h1-2,4-5,9H,3H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid?
(2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid has a molecular weight of 280.17 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 (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 156827583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).