ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate

C11H11BrFNO3 — CID 107593469

IUPACethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(Br)c(F)cc1C
InChIInChI=1S/C11H11BrFNO3/c1-3-17-11(16)10(15)14-9-5-7(12)8(13)4-6(9)2/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyWIJDNFYWDMOCBM-UHFFFAOYSA-N
MW304.12 g/mol
LogP2.40
Rot. Bonds2

About ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate

ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate (PubChem CID 107593469) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate
PubChem CID107593469
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Nameethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(Br)c(F)cc1C
InChIInChI=1S/C11H11BrFNO3/c1-3-17-11(16)10(15)14-9-5-7(12)8(13)4-6(9)2/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyWIJDNFYWDMOCBM-UHFFFAOYSA-N
XLogP2.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 52.40
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

(Z)-N-(5-bromo-4-fluoro-2-methylphenyl)-2-methylpent-2-enamide
CID 103278123
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)acetamide
CID 107591747
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180
N-(5-bromo-4-fluoro-2-methylphenyl)-2-(methylamino)acetamide
CID 107592352
1-(5-bromo-4-fluoro-2-methylphenyl)-3-propylurea
CID 103274772
4-amino-N-(5-bromo-4-fluoro-2-methylphenyl)butanamide
CID 107592166
ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate
CID 107591791
2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592265
(2S)-2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592355
3-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dimethylurea
CID 103269164
7-amino-N-(5-bromo-4-fluoro-2-methylphenyl)heptanamide
CID 107592189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate (CID 107593469) is ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(Br)c(F)cc1C.
What is the InChIKey of ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate?
The InChIKey is WIJDNFYWDMOCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-3-17-11(16)10(15)14-9-5-7(12)8(13)4-6(9)2/h4-5H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate?
ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate has a molecular weight of 304.12 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate is sourced from PubChem (CID 107593469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).