ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate

C11H11ClFNO3 — CID 62532273

IUPACethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNO3/c1-2-17-11(16)10(15)14-6-7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyGAQCLTICUSRWNL-UHFFFAOYSA-N
MW259.66 g/mol
LogP1.66
Rot. Bonds3

About ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate

ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate (PubChem CID 62532273) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate
PubChem CID62532273
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Nameethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNO3/c1-2-17-11(16)10(15)14-6-7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyGAQCLTICUSRWNL-UHFFFAOYSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 62537294
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate
CID 86009834
ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 69086292
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]propanamide;hydrochloride
CID 119280875
2-hydroxyethyl N-[(3-chloro-4-fluorophenyl)methyl]carbamate
CID 79349579
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 81489065
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
CID 62538439
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266643
ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate
CID 168950734

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate (CID 62532273) is ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate is CCOC(=O)C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate?
The InChIKey is GAQCLTICUSRWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO3/c1-2-17-11(16)10(15)14-6-7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3,(H,14,15).
What are the key properties of ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate?
ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate has a molecular weight of 259.66 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate is sourced from PubChem (CID 62532273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).