ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate

C13H16F2O4 — CID 10945637

IUPACethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1ccc(OC)cc1
InChIInChI=1S/C13H16F2O4/c1-4-19-11(16)13(14,15)12(2,17)9-5-7-10(18-3)8-6-9/h5-8,17H,4H2,1-3H3
InChIKeyJSWMIVCTLVZVND-UHFFFAOYSA-N
MW274.26 g/mol
LogP2.10
Rot. Bonds5

About ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate

ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate (PubChem CID 10945637) has the molecular formula C13H16F2O4 and a molecular weight of 274.26 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
PubChem CID10945637
Molecular FormulaC13H16F2O4
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1ccc(OC)cc1
InChIInChI=1S/C13H16F2O4/c1-4-19-11(16)13(14,15)12(2,17)9-5-7-10(18-3)8-6-9/h5-8,17H,4H2,1-3H3
InChIKeyJSWMIVCTLVZVND-UHFFFAOYSA-N
XLogP2.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate
CID 62397575
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
ethyl (2R)-2,3-dihydroxy-2-(4-methoxyphenyl)propanoate
CID 121000481
ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
CID 55071366
diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate
CID 14066104
ethyl 2-amino-2-(4-methoxyphenyl)butanoate
CID 5027941
ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate
CID 13070543
4-amino-3,3-difluoro-2-(4-methoxyphenyl)butan-2-ol
CID 105489048
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate
CID 62396774
ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate
CID 13384242
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
CID 12981865

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate (CID 10945637) is ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate is CCOC(=O)C(F)(F)C(C)(O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate?
The InChIKey is JSWMIVCTLVZVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4/c1-4-19-11(16)13(14,15)12(2,17)9-5-7-10(18-3)8-6-9/h5-8,17H,4H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate?
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate has a molecular weight of 274.26 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate is sourced from PubChem (CID 10945637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).