ethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate

C12H13F2NO3 — CID 134320062

IUPACethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(CC(N)=O)cc1
InChIInChI=1S/C12H13F2NO3/c1-2-18-11(17)12(13,14)9-5-3-8(4-6-9)7-10(15)16/h3-6H,2,7H2,1H3,(H2,15,16)
InChIKeyWRLKQDUMAQJWMZ-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.37
Rot. Bonds5

About ethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate

ethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate (PubChem CID 134320062) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is ethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate
PubChem CID134320062
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Nameethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(CC(N)=O)cc1
InChIInChI=1S/C12H13F2NO3/c1-2-18-11(17)12(13,14)9-5-3-8(4-6-9)7-10(15)16/h3-6H,2,7H2,1H3,(H2,15,16)
InChIKeyWRLKQDUMAQJWMZ-UHFFFAOYSA-N
XLogP1.37
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate (CID 134320062) is ethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(CC(N)=O)cc1.
What is the InChIKey of ethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate?
The InChIKey is WRLKQDUMAQJWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-2-18-11(17)12(13,14)9-5-3-8(4-6-9)7-10(15)16/h3-6H,2,7H2,1H3,(H2,15,16).
What are the key properties of ethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate?
ethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate has a molecular weight of 257.24 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-amino-2-oxoethyl)phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 134320062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).