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

C14H18F2O3 — CID 79299548

IUPACethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate
SMILESCCOC(=O)C(O)(CC)C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2O3/c1-4-14(18,13(17)19-5-2)9(3)10-6-7-11(15)12(16)8-10/h6-9,18H,4-5H2,1-3H3
InChIKeyLTTZZLZAYYVWOV-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.77
Rot. Bonds5

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

ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate (PubChem CID 79299548) has the molecular formula C14H18F2O3 and a molecular weight of 272.29 g/mol. Its IUPAC name is ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate
PubChem CID79299548
Molecular FormulaC14H18F2O3
Molecular Weight272.29 g/mol
Exact Mass272.12
IUPAC Nameethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate
SMILESCCOC(=O)C(O)(CC)C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2O3/c1-4-14(18,13(17)19-5-2)9(3)10-6-7-11(15)12(16)8-10/h6-9,18H,4-5H2,1-3H3
InChIKeyLTTZZLZAYYVWOV-UHFFFAOYSA-N
XLogP2.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate
CID 79299005
ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate
CID 83050862
ethyl 2-ethyl-2-hydroxy-3-(4-propoxyphenyl)butanoate
CID 79303862
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
CID 66287955
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
ethyl 2-ethyl-2-hydroxy-3-(2-methylphenyl)butanoate
CID 79298581
ethyl N-[1-(3,4-difluorophenyl)-2-hydroxypropyl]carbamate
CID 11334430
2-[1-(3-fluoro-4-methylphenyl)ethyl]-2-hydroxypentanoic acid
CID 83050855
ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 62215035
ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 94376533
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate?
The IUPAC name of ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate (CID 79299548) is ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate.
What is the SMILES notation for ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate?
The canonical SMILES for ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate is CCOC(=O)C(O)(CC)C(C)c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate?
The InChIKey is LTTZZLZAYYVWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3/c1-4-14(18,13(17)19-5-2)9(3)10-6-7-11(15)12(16)8-10/h6-9,18H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate?
ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate has a molecular weight of 272.29 g/mol, XLogP of 2.77, 5 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-ethyl-2-hydroxybutanoate is sourced from PubChem (CID 79299548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).