ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate

C13H13F3O5 — CID 171866964

IUPACethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O5/c1-2-21-12(20)10(18)9(17)7-3-5-8(6-4-7)11(19)13(14,15)16/h3-6,9-10,17-18H,2H2,1H3
InChIKeyLCFZCPSMLGKPCJ-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.39
Rot. Bonds5

About ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate

ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate (PubChem CID 171866964) has the molecular formula C13H13F3O5 and a molecular weight of 306.24 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate
PubChem CID171866964
Molecular FormulaC13H13F3O5
Molecular Weight306.24 g/mol
Exact Mass306.07
IUPAC Nameethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O5/c1-2-21-12(20)10(18)9(17)7-3-5-8(6-4-7)11(19)13(14,15)16/h3-6,9-10,17-18H,2H2,1H3
InChIKeyLCFZCPSMLGKPCJ-UHFFFAOYSA-N
XLogP1.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanamide
CID 171869028
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate
CID 171866592
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate
CID 171865006
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone
CID 158988709

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate (CID 171866964) is ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate is CCOC(=O)C(O)C(O)c1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate?
The InChIKey is LCFZCPSMLGKPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5/c1-2-21-12(20)10(18)9(17)7-3-5-8(6-4-7)11(19)13(14,15)16/h3-6,9-10,17-18H,2H2,1H3.
What are the key properties of ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate?
ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate has a molecular weight of 306.24 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate is sourced from PubChem (CID 171866964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).