2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid

C13H16BrFN2O3 — CID 61008517

IUPAC2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O3/c1-2-5-17(8-13(19)20)7-12(18)16-11-4-3-9(14)6-10(11)15/h3-4,6H,2,5,7-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyXFFACOUCIXZTSQ-UHFFFAOYSA-N
MW347.18 g/mol
LogP2.32
Rot. Bonds7

About 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid

2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid (PubChem CID 61008517) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid
PubChem CID61008517
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O3/c1-2-5-17(8-13(19)20)7-12(18)16-11-4-3-9(14)6-10(11)15/h3-4,6H,2,5,7-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyXFFACOUCIXZTSQ-UHFFFAOYSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid 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

2-[[2-(2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008384
2-[2-aminoethyl(ethyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 114231146
N-(4-bromo-2-fluorophenyl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 2549434
2-[azetidin-3-yl(propyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 66213710
2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008696
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-propylamino]-N-propylacetamide
CID 87018457
2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008368
2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetamide
CID 17411275
N-(4-bromo-2-fluorophenyl)-2-[ethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8718056
N-(4-bromo-2-fluorophenyl)-2-(propylamino)acetamide
CID 60648489
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008549
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61007235

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid?
The IUPAC name of 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid (CID 61008517) is 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid is CCCN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid?
The InChIKey is XFFACOUCIXZTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-2-5-17(8-13(19)20)7-12(18)16-11-4-3-9(14)6-10(11)15/h3-4,6H,2,5,7-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid?
2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid has a molecular weight of 347.18 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid is sourced from PubChem (CID 61008517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).