ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate

C12H14F2O3 — CID 66287955

IUPACethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
SMILESCCOC(=O)C(O)C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O3/c1-3-17-12(16)11(15)7(2)8-4-5-9(13)10(14)6-8/h4-7,11,15H,3H2,1-2H3
InChIKeyHPQMQDCQUCVPMD-UHFFFAOYSA-N
MW244.24 g/mol
LogP1.99
Rot. Bonds4

About ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate

ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate (PubChem CID 66287955) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
PubChem CID66287955
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Nameethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
SMILESCCOC(=O)C(O)C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O3/c1-3-17-12(16)11(15)7(2)8-4-5-9(13)10(14)6-8/h4-7,11,15H,3H2,1-2H3
InChIKeyHPQMQDCQUCVPMD-UHFFFAOYSA-N
XLogP1.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
CID 51888823
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66290653
ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate
CID 11334430
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861
ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate
CID 67635327
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl 2-(2-fluoro-5-propan-2-ylphenyl)-2-hydroxyacetate
CID 117353289
ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate
CID 79299548

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate?
The IUPAC name of ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate (CID 66287955) is ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate.
What is the SMILES notation for ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate?
The canonical SMILES for ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate is CCOC(=O)C(O)C(C)c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate?
The InChIKey is HPQMQDCQUCVPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c1-3-17-12(16)11(15)7(2)8-4-5-9(13)10(14)6-8/h4-7,11,15H,3H2,1-2H3.
What are the key properties of ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate?
ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate has a molecular weight of 244.24 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate is sourced from PubChem (CID 66287955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).