ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate

C13H16F2O3 — CID 117398914

IUPACethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(C(C)C)cc(F)c1F
InChIInChI=1S/C13H16F2O3/c1-4-18-13(17)12(16)9-5-8(7(2)3)6-10(14)11(9)15/h5-7,12,16H,4H2,1-3H3
InChIKeyNSOFWXUXLOPPJG-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.68
Rot. Bonds4

About ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate

ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate (PubChem CID 117398914) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate
PubChem CID117398914
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Nameethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(C(C)C)cc(F)c1F
InChIInChI=1S/C13H16F2O3/c1-4-18-13(17)12(16)9-5-8(7(2)3)6-10(14)11(9)15/h5-7,12,16H,4H2,1-3H3
InChIKeyNSOFWXUXLOPPJG-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-fluoro-5-propan-2-ylphenyl)-2-hydroxyacetate
CID 117353289
ethyl 2-hydroxy-2-(2,4,5-trifluoro-3-hydroxyphenyl)acetate
CID 117108858
3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid
CID 117359464
ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate
CID 117379961
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117335732
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
1-(2,3-difluoro-5-propan-2-ylphenyl)ethanamine
CID 117288734
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl 2-(2,6-difluoro-3-propan-2-ylphenyl)-2-hydroxyacetate
CID 117398911
methyl 2-(5-ethyl-2,3-difluorophenyl)-2-hydroxyacetate
CID 117332045
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117335730

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate (CID 117398914) is ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1cc(C(C)C)cc(F)c1F.
What is the InChIKey of ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate?
The InChIKey is NSOFWXUXLOPPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-4-18-13(17)12(16)9-5-8(7(2)3)6-10(14)11(9)15/h5-7,12,16H,4H2,1-3H3.
What are the key properties of ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate?
ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate has a molecular weight of 258.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117398914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).