ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate

C12H13F3O4 — CID 171866347

IUPACethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(O)C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-2-19-11(18)10(17)9(16)7-5-3-4-6-8(7)12(13,14)15/h3-6,9-10,16-17H,2H2,1H3
InChIKeyLKQOLGNRBIFXGA-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.66
Rot. Bonds4

About ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate

ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate (PubChem CID 171866347) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
PubChem CID171866347
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Nameethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(O)C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-2-19-11(18)10(17)9(16)7-5-3-4-6-8(7)12(13,14)15/h3-6,9-10,16-17H,2H2,1H3
InChIKeyLKQOLGNRBIFXGA-UHFFFAOYSA-N
XLogP1.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate
CID 62394555
ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate
CID 171865532
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
CID 171865666
ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
CID 124572510
ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 101421170
ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate
CID 171867064
ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
CID 171865642
ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171248576
ethyl 2-(2-methylpropylamino)-2-[2-(trifluoromethyl)phenyl]acetate
CID 61001442
2-(aminomethyl)-1-[2-(trifluoromethyl)phenyl]pentan-1-ol
CID 79411718
ethyl 2,3-dihydroxy-3-[2-(2-hydroxyethyl)phenyl]propanoate
CID 171866052

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate (CID 171866347) is ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(O)C(O)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is LKQOLGNRBIFXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-2-19-11(18)10(17)9(16)7-5-3-4-6-8(7)12(13,14)15/h3-6,9-10,16-17H,2H2,1H3.
What are the key properties of ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate?
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 278.23 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171866347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).