2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid

C13H15BrF2N2O4 — CID 91645749

IUPAC2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)CC(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C13H15BrF2N2O4/c1-22-3-2-18(7-12(20)21)6-11(19)17-13-9(14)4-8(15)5-10(13)16/h4-5H,2-3,6-7H2,1H3,(H,17,19)(H,20,21)
InChIKeyJZFFAEJZEMTFCF-UHFFFAOYSA-N
MW381.17 g/mol
LogP1.70
Rot. Bonds8

About 2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid

2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid (PubChem CID 91645749) has the molecular formula C13H15BrF2N2O4 and a molecular weight of 381.17 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid
PubChem CID91645749
Molecular FormulaC13H15BrF2N2O4
Molecular Weight381.17 g/mol
Exact Mass380.02
IUPAC Name2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)CC(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C13H15BrF2N2O4/c1-22-3-2-18(7-12(20)21)6-11(19)17-13-9(14)4-8(15)5-10(13)16/h4-5H,2-3,6-7H2,1H3,(H,17,19)(H,20,21)
InChIKeyJZFFAEJZEMTFCF-UHFFFAOYSA-N
XLogP1.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid with MolForge

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Related Compounds

N-(4-bromo-2-fluorophenyl)-N'-(2-methoxyethyl)ethanediamide
CID 3954578
N-(2-bromophenyl)-2-(2-hydroxypropylamino)acetamide
CID 4878607
Glycine, N-[2-[(4-bromophenyl)amino]-2-oxoethyl]-N-(carboxymethyl)-
CID 450142
Ethyl (2-bromo-4,6-difluoroanilino)(oxo)acetate
CID 369451
N-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide
CID 2480161
N-(2-bromo-4,6-difluorophenyl)-N'-methylethanediamide
CID 2986147
N-(2-bromo-4,6-difluorophenyl)-N'-isopropylethanediamide
CID 2987459
N-(2-bromo-4,6-difluorophenyl)-N'-(tetrahydro-2-furanylmethyl)ethanediamide
CID 2991819
N-(4-bromo-2-fluorophenyl)-2-morpholin-4-ylacetamide
CID 5042658
N-(2-Bromophenyl)-2-morpholinoacetamide
CID 2697536
N-(2-bromo-4-fluorophenyl)-2-(2-hydroxyethylamino)acetamide
CID 58723646
N-(4-bromo-2-fluorophenyl)-2-(2-hydroxyethylamino)acetamide
CID 140228642

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid (CID 91645749) is 2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)CC(=O)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid?
The InChIKey is JZFFAEJZEMTFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2N2O4/c1-22-3-2-18(7-12(20)21)6-11(19)17-13-9(14)4-8(15)5-10(13)16/h4-5H,2-3,6-7H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid?
2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid has a molecular weight of 381.17 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 91645749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).