ethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate

C11H11ClF2O4 — CID 62398174

IUPACethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C11H11ClF2O4/c1-2-18-10(17)11(13,14)9(16)6-3-4-8(15)7(12)5-6/h3-5,9,15-16H,2H2,1H3
InChIKeyRBJFWIGFICOIGB-UHFFFAOYSA-N
MW280.65 g/mol
LogP2.28
Rot. Bonds4

About ethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate

ethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate (PubChem CID 62398174) has the molecular formula C11H11ClF2O4 and a molecular weight of 280.65 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate
PubChem CID62398174
Molecular FormulaC11H11ClF2O4
Molecular Weight280.65 g/mol
Exact Mass280.03
IUPAC Nameethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C11H11ClF2O4/c1-2-18-10(17)11(13,14)9(16)6-3-4-8(15)7(12)5-6/h3-5,9,15-16H,2H2,1H3
InChIKeyRBJFWIGFICOIGB-UHFFFAOYSA-N
XLogP2.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.65
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate (CID 62398174) is ethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate is CCOC(=O)C(F)(F)C(O)c1ccc(O)c(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
The InChIKey is RBJFWIGFICOIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O4/c1-2-18-10(17)11(13,14)9(16)6-3-4-8(15)7(12)5-6/h3-5,9,15-16H,2H2,1H3.
What are the key properties of ethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
ethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate has a molecular weight of 280.65 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-4-hydroxyphenyl)-2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 62398174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).