ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate

C13H17BrFNO3 — CID 107592905

IUPACethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate
SMILESCCOC(=O)COCCNc1cc(Br)c(F)cc1C
InChIInChI=1S/C13H17BrFNO3/c1-3-19-13(17)8-18-5-4-16-12-7-10(14)11(15)6-9(12)2/h6-7,16H,3-5,8H2,1-2H3
InChIKeyKZFBOAYJPBXHBY-UHFFFAOYSA-N
MW334.19 g/mol
LogP2.89
Rot. Bonds7

About ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate

ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate (PubChem CID 107592905) has the molecular formula C13H17BrFNO3 and a molecular weight of 334.19 g/mol. Its IUPAC name is ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate
PubChem CID107592905
Molecular FormulaC13H17BrFNO3
Molecular Weight334.19 g/mol
Exact Mass333.04
IUPAC Nameethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate
SMILESCCOC(=O)COCCNc1cc(Br)c(F)cc1C
InChIInChI=1S/C13H17BrFNO3/c1-3-19-13(17)8-18-5-4-16-12-7-10(14)11(15)6-9(12)2/h6-7,16H,3-5,8H2,1-2H3
InChIKeyKZFBOAYJPBXHBY-UHFFFAOYSA-N
XLogP2.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate 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-(2,5-difluoroanilino)ethoxy]acetate
CID 103232811
butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate
CID 107591851
ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate
CID 107591791
2-[2-(2-amino-5-bromo-4-fluoroanilino)ethoxy]acetamide
CID 114161852
ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate
CID 114260627
ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate
CID 107791384
ethyl 2-[2-(3-bromoanilino)ethoxy]acetate
CID 103234447
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate
CID 107575606
ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate
CID 107593469
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline
CID 107591926

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate?
The IUPAC name of ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate (CID 107592905) is ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate is CCOC(=O)COCCNc1cc(Br)c(F)cc1C.
What is the InChIKey of ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate?
The InChIKey is KZFBOAYJPBXHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3/c1-3-19-13(17)8-18-5-4-16-12-7-10(14)11(15)6-9(12)2/h6-7,16H,3-5,8H2,1-2H3.
What are the key properties of ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate?
ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate has a molecular weight of 334.19 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate is sourced from PubChem (CID 107592905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).