ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate

C13H17FO3 — CID 79366833

IUPACethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)C(O)c1ccc(CC)cc1
InChIInChI=1S/C13H17FO3/c1-3-9-5-7-10(8-6-9)12(15)11(14)13(16)17-4-2/h5-8,11-12,15H,3-4H2,1-2H3
InChIKeyHSXVOZSTWUSQME-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.18
Rot. Bonds5

About ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate

ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate (PubChem CID 79366833) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate
PubChem CID79366833
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Nameethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)C(O)c1ccc(CC)cc1
InChIInChI=1S/C13H17FO3/c1-3-9-5-7-10(8-6-9)12(15)11(14)13(16)17-4-2/h5-8,11-12,15H,3-4H2,1-2H3
InChIKeyHSXVOZSTWUSQME-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
CID 11276671
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
ethyl (2R)-2-amino-2-(4-ethylphenyl)acetate
CID 93034516
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
(1R,2S)-1,2-bis(4-ethylphenyl)ethane-1,2-diol
CID 131850770
ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366831
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836
2-amino-1-(4-ethylphenyl)-3-fluoropropan-1-ol
CID 123193728
methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62395969
diethyl 2,3-difluorobutanedioate
CID 12868425
2-amino-1-(4-ethylphenyl)propan-1-ol
CID 43209069
(1R,2R)-1-amino-1-(4-ethylphenyl)propan-2-ol
CID 93284110

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate (CID 79366833) is ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate is CCOC(=O)C(F)C(O)c1ccc(CC)cc1.
What is the InChIKey of ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate?
The InChIKey is HSXVOZSTWUSQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-3-9-5-7-10(8-6-9)12(15)11(14)13(16)17-4-2/h5-8,11-12,15H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate?
ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate has a molecular weight of 240.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate is sourced from PubChem (CID 79366833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).