ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate

C11H11F3O3 — CID 79366836

IUPACethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)C(O)c1cc(F)ccc1F
InChIInChI=1S/C11H11F3O3/c1-2-17-11(16)9(14)10(15)7-5-6(12)3-4-8(7)13/h3-5,9-10,15H,2H2,1H3
InChIKeyCPQVNBNJDJGMHO-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.90
Rot. Bonds4

About ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate

ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate (PubChem CID 79366836) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
PubChem CID79366836
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Nameethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)C(O)c1cc(F)ccc1F
InChIInChI=1S/C11H11F3O3/c1-2-17-11(16)9(14)10(15)7-5-6(12)3-4-8(7)13/h3-5,9-10,15H,2H2,1H3
InChIKeyCPQVNBNJDJGMHO-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-(5-fluoro-2-methoxyphenyl)propanoate
CID 171241430
ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
CID 11276671
ethyl (3R)-3-amino-2-fluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171242699
ethyl (3R)-3-amino-2-fluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242700
ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate
CID 171241412
2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid
CID 171866644
1-(2,5-difluorophenyl)-2-ethoxy-2-phenylethanol
CID 116757204
ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate
CID 79366819
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-nitrophenyl)propanoate
CID 171248359
ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366833
(1R,2S)-1-amino-1-(2,5-difluorophenyl)pentan-2-ol
CID 171160289
(1S,2R)-1-amino-1-(2,5-difluorophenyl)pentan-2-ol
CID 171161723

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate (CID 79366836) is ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate is CCOC(=O)C(F)C(O)c1cc(F)ccc1F.
What is the InChIKey of ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate?
The InChIKey is CPQVNBNJDJGMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-2-17-11(16)9(14)10(15)7-5-6(12)3-4-8(7)13/h3-5,9-10,15H,2H2,1H3.
What are the key properties of ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate?
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate has a molecular weight of 248.20 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate is sourced from PubChem (CID 79366836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).