ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate

C12H11F2NO4 — CID 103566244

IUPACethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1cc(C#N)cc(OC)c1
InChIInChI=1S/C12H11F2NO4/c1-3-18-11(16)12(13,14)19-10-5-8(7-15)4-9(6-10)17-2/h4-6H,3H2,1-2H3
InChIKeyQDKSSUYRURWOAO-UHFFFAOYSA-N
MW271.22 g/mol
LogP2.10
Rot. Bonds5

About ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate

ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate (PubChem CID 103566244) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate
PubChem CID103566244
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Nameethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1cc(C#N)cc(OC)c1
InChIInChI=1S/C12H11F2NO4/c1-3-18-11(16)12(13,14)19-10-5-8(7-15)4-9(6-10)17-2/h4-6H,3H2,1-2H3
InChIKeyQDKSSUYRURWOAO-UHFFFAOYSA-N
XLogP2.10
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate (CID 103566244) is ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate is CCOC(=O)C(F)(F)Oc1cc(C#N)cc(OC)c1.
What is the InChIKey of ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate?
The InChIKey is QDKSSUYRURWOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-3-18-11(16)12(13,14)19-10-5-8(7-15)4-9(6-10)17-2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate?
ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate has a molecular weight of 271.22 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate is sourced from PubChem (CID 103566244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).