2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid

C11H12BrFN2O3 — CID 43466905

IUPAC2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
SMILESCC(NCC(=O)Nc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C11H12BrFN2O3/c1-6(11(17)18)14-5-10(16)15-9-3-2-7(12)4-8(9)13/h2-4,6,14H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyUCRICLVPVJDKEV-UHFFFAOYSA-N
MW319.13 g/mol
LogP1.59
Rot. Bonds5

About 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid

2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 43466905) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID43466905
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC Name2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
SMILESCC(NCC(=O)Nc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C11H12BrFN2O3/c1-6(11(17)18)14-5-10(16)15-9-3-2-7(12)4-8(9)13/h2-4,6,14H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyUCRICLVPVJDKEV-UHFFFAOYSA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid with MolForge

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-(butan-2-ylamino)acetamide
CID 54917740
(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83193996
2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466879
N-(4-bromo-2-fluorophenyl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]acetamide
CID 9369741
N-(4-bromo-2-fluorophenyl)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetamide
CID 9369736
(2R)-2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83194252
N-(4-bromo-2-fluorophenyl)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376424
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
CID 849082
2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43467290
(2S)-2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83195208
3-(4-bromo-2-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897183
N-(4-bromo-2-fluorophenyl)-2-(propylamino)acetamide
CID 60648489

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid (CID 43466905) is 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid is CC(NCC(=O)Nc1ccc(Br)cc1F)C(=O)O.
What is the InChIKey of 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is UCRICLVPVJDKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c1-6(11(17)18)14-5-10(16)15-9-3-2-7(12)4-8(9)13/h2-4,6,14H,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid?
2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 319.13 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 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]amino]propanoic acid is sourced from PubChem (CID 43466905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).