ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate

C12H13FO4 — CID 117352678

IUPACethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(CF)cccc1OC
InChIInChI=1S/C12H13FO4/c1-3-17-12(15)11(14)10-8(7-13)5-4-6-9(10)16-2/h4-6H,3,7H2,1-2H3
InChIKeyGXRSLUYLKOYCAP-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.91
Rot. Bonds5

About ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate

ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate (PubChem CID 117352678) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate
PubChem CID117352678
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Nameethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(CF)cccc1OC
InChIInChI=1S/C12H13FO4/c1-3-17-12(15)11(14)10-8(7-13)5-4-6-9(10)16-2/h4-6H,3,7H2,1-2H3
InChIKeyGXRSLUYLKOYCAP-UHFFFAOYSA-N
XLogP1.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate
CID 117383449
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate
CID 117398677
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
1-[2-(fluoromethyl)-3-methoxyphenyl]propan-2-one
CID 84666859
ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate
CID 117484704
ethyl 2-fluoro-4-(2-methoxyphenyl)but-2-enoate
CID 66983148
1-[2-(fluoromethyl)-6-methoxyphenyl]cyclopropane-1-carboxylic acid
CID 117321562
ethyl 2-(4-methoxy-1H-indol-2-yl)-2-oxoacetate
CID 115072498
ethyl 2-(2-bromo-6-fluorophenyl)-2-oxoacetate
CID 74889471
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate (CID 117352678) is ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate is CCOC(=O)C(=O)c1c(CF)cccc1OC.
What is the InChIKey of ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate?
The InChIKey is GXRSLUYLKOYCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-3-17-12(15)11(14)10-8(7-13)5-4-6-9(10)16-2/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate?
ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate has a molecular weight of 240.23 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate is sourced from PubChem (CID 117352678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).