ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate

C13H14F4O3 — CID 168869982

IUPACethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate
SMILESCCOC(=O)[C@H](CC)Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F4O3/c1-3-11(12(18)19-4-2)20-8-5-6-10(14)9(7-8)13(15,16)17/h5-7,11H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyWNRBIUFLEAQXTR-NSHDSACASA-N
MW294.24 g/mol
LogP3.57
Rot. Bonds5

About ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate

ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate (PubChem CID 168869982) has the molecular formula C13H14F4O3 and a molecular weight of 294.24 g/mol. Its IUPAC name is ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate
PubChem CID168869982
Molecular FormulaC13H14F4O3
Molecular Weight294.24 g/mol
Exact Mass294.09
IUPAC Nameethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate
SMILESCCOC(=O)[C@H](CC)Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F4O3/c1-3-11(12(18)19-4-2)20-8-5-6-10(14)9(7-8)13(15,16)17/h5-7,11H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyWNRBIUFLEAQXTR-NSHDSACASA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride
CID 14391759
methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate
CID 102746818
ethyl 2-[2-(trifluoromethyl)phenoxy]butanoate
CID 64661650
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid
CID 18643865
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
ethyl 2-(4-fluoro-3-methylphenoxy)pentanoate
CID 83037537
ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79019964
(2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid
CID 156827583
2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid
CID 102747684
ethyl 2-(5-bromo-2-fluorophenoxy)butanoate
CID 114671561
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171897902
4-(difluoromethoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 71669364

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate?
The IUPAC name of ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate (CID 168869982) is ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate.
What is the SMILES notation for ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate?
The canonical SMILES for ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate is CCOC(=O)[C@H](CC)Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate?
The InChIKey is WNRBIUFLEAQXTR-NSHDSACASA-N. The full InChI is InChI=1S/C13H14F4O3/c1-3-11(12(18)19-4-2)20-8-5-6-10(14)9(7-8)13(15,16)17/h5-7,11H,3-4H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate?
ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate has a molecular weight of 294.24 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate is sourced from PubChem (CID 168869982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).