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

C11H10F4O3 — CID 18643865

IUPAC(2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCC[C@H](Oc1ccc(C(F)(F)F)c(F)c1)C(=O)O
InChIInChI=1S/C11H10F4O3/c1-2-9(10(16)17)18-6-3-4-7(8(12)5-6)11(13,14)15/h3-5,9H,2H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyNYSGASXTDIPKFE-VIFPVBQESA-N
MW266.19 g/mol
LogP3.09
Rot. Bonds4

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

(2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 18643865) has the molecular formula C11H10F4O3 and a molecular weight of 266.19 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid
PubChem CID18643865
Molecular FormulaC11H10F4O3
Molecular Weight266.19 g/mol
Exact Mass266.06
IUPAC Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCC[C@H](Oc1ccc(C(F)(F)F)c(F)c1)C(=O)O
InChIInChI=1S/C11H10F4O3/c1-2-9(10(16)17)18-6-3-4-7(8(12)5-6)11(13,14)15/h3-5,9H,2H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyNYSGASXTDIPKFE-VIFPVBQESA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride
CID 14391759
ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate
CID 168869982
(2R)-2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]butanoic acid
CID 6938805
(2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid
CID 156827583
2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714206
2-[4-(1-hydroxyethyl)phenoxy]butanoic acid
CID 64661160
2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid
CID 115467582
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
2-(3-fluoro-4-methylphenoxy)pentanoic acid
CID 107168408
2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid
CID 102747684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid (CID 18643865) is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid is CC[C@H](Oc1ccc(C(F)(F)F)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is NYSGASXTDIPKFE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10F4O3/c1-2-9(10(16)17)18-6-3-4-7(8(12)5-6)11(13,14)15/h3-5,9H,2H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid?
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 266.19 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 18643865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).