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

C12H13ClF2O4 — CID 65026264

IUPACethyl 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H13ClF2O4/c1-3-19-11(17)12(14,15)10(16)7-4-5-9(18-2)8(13)6-7/h4-6,10,16H,3H2,1-2H3
InChIKeyYAASMLIABIWLJN-UHFFFAOYSA-N
MW294.68 g/mol
LogP2.58
Rot. Bonds5

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

ethyl 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate (PubChem CID 65026264) has the molecular formula C12H13ClF2O4 and a molecular weight of 294.68 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
PubChem CID65026264
Molecular FormulaC12H13ClF2O4
Molecular Weight294.68 g/mol
Exact Mass294.05
IUPAC Nameethyl 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H13ClF2O4/c1-3-19-11(17)12(14,15)10(16)7-4-5-9(18-2)8(13)6-7/h4-6,10,16H,3H2,1-2H3
InChIKeyYAASMLIABIWLJN-UHFFFAOYSA-N
XLogP2.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.68
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate (CID 65026264) is ethyl 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate is CCOC(=O)C(F)(F)C(O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
The InChIKey is YAASMLIABIWLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O4/c1-3-19-11(17)12(14,15)10(16)7-4-5-9(18-2)8(13)6-7/h4-6,10,16H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
ethyl 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate has a molecular weight of 294.68 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-4-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 65026264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).