ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate

C12H12F2O4 — CID 117398677

IUPACethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc(OC)c1C(F)F
InChIInChI=1S/C12H12F2O4/c1-3-18-12(16)10(15)7-5-4-6-8(17-2)9(7)11(13)14/h4-6,11H,3H2,1-2H3
InChIKeyAPBJDCHMYUTJEF-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.38
Rot. Bonds5

About ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate

ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate (PubChem CID 117398677) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate
PubChem CID117398677
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Nameethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc(OC)c1C(F)F
InChIInChI=1S/C12H12F2O4/c1-3-18-12(16)10(15)7-5-4-6-8(17-2)9(7)11(13)14/h4-6,11H,3H2,1-2H3
InChIKeyAPBJDCHMYUTJEF-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(difluoromethyl)-3-methoxyphenyl]ethanone
CID 84669251
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
ethyl (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one
CID 134619518
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate
CID 171245066
ethyl 2-amino-2-(2,6-dimethoxyphenyl)acetate;hydrochloride
CID 121002575
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate
CID 117352678
ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride
CID 171243248
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171243721
(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol
CID 171267082

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate (CID 117398677) is ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cccc(OC)c1C(F)F.
What is the InChIKey of ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate?
The InChIKey is APBJDCHMYUTJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-3-18-12(16)10(15)7-5-4-6-8(17-2)9(7)11(13)14/h4-6,11H,3H2,1-2H3.
What are the key properties of ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate?
ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate has a molecular weight of 258.22 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate is sourced from PubChem (CID 117398677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).