ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate

C13H14F4O4 — CID 171897902

IUPACethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F4O4/c1-2-21-11(19)6-10(18)12(20)7-3-4-9(14)8(5-7)13(15,16)17/h3-5,10,12,18,20H,2,6H2,1H3
InChIKeyWFNJSQPIYGQGIB-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.19
Rot. Bonds5

About ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate

ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate (PubChem CID 171897902) has the molecular formula C13H14F4O4 and a molecular weight of 310.24 g/mol. Its IUPAC name is ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
PubChem CID171897902
Molecular FormulaC13H14F4O4
Molecular Weight310.24 g/mol
Exact Mass310.08
IUPAC Nameethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F4O4/c1-2-21-11(19)6-10(18)12(20)7-3-4-9(14)8(5-7)13(15,16)17/h3-5,10,12,18,20H,2,6H2,1H3
InChIKeyWFNJSQPIYGQGIB-UHFFFAOYSA-N
XLogP2.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
CID 171897931
ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897974
N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830578
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523
ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898254
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898262

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate (CID 171897902) is ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
The InChIKey is WFNJSQPIYGQGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O4/c1-2-21-11(19)6-10(18)12(20)7-3-4-9(14)8(5-7)13(15,16)17/h3-5,10,12,18,20H,2,6H2,1H3.
What are the key properties of ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate has a molecular weight of 310.24 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).