4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid

C12H13BrFNO4 — CID 43239243

IUPAC4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)COc1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFNO4/c13-9-6-8(14)3-4-10(9)19-7-11(16)15-5-1-2-12(17)18/h3-4,6H,1-2,5,7H2,(H,15,16)(H,17,18)
InChIKeyBEBNTJDHJXSMRA-UHFFFAOYSA-N
MW334.14 g/mol
LogP1.95
Rot. Bonds7

About 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid

4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid (PubChem CID 43239243) has the molecular formula C12H13BrFNO4 and a molecular weight of 334.14 g/mol. Its IUPAC name is 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid
PubChem CID43239243
Molecular FormulaC12H13BrFNO4
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)COc1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFNO4/c13-9-6-8(14)3-4-10(9)19-7-11(16)15-5-1-2-12(17)18/h3-4,6H,1-2,5,7H2,(H,15,16)(H,17,18)
InChIKeyBEBNTJDHJXSMRA-UHFFFAOYSA-N
XLogP1.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2,4-difluorophenoxy)acetyl]amino]propanoic acid
CID 43170635
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]acetamide
CID 8807860
2-(2-bromo-4-fluorophenoxy)-N-prop-2-ynylacetamide
CID 18109952
4-[[2-(2-chlorophenoxy)acetyl]amino]butanoic acid
CID 43239206
2-(2-bromo-4-fluorophenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 2392820
2-(2-chloro-4-fluorophenoxy)-N-[3-(methylamino)propyl]acetamide
CID 119429515
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N,N-dimethylacetamide
CID 8807867
2-(2-bromo-4-fluorophenoxy)-N-methoxyacetamide
CID 51279328
4-[[2-(2,5-dichlorophenoxy)acetyl]amino]butanoic acid
CID 43241696
2-(2-bromo-4-fluorophenoxy)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 9472975
2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 8807870
2-(2-bromo-4-fluorophenoxy)-N-cyanoacetamide
CID 79194674

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid (CID 43239243) is 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)COc1ccc(F)cc1Br.
What is the InChIKey of 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid?
The InChIKey is BEBNTJDHJXSMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4/c13-9-6-8(14)3-4-10(9)19-7-11(16)15-5-1-2-12(17)18/h3-4,6H,1-2,5,7H2,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid?
4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid has a molecular weight of 334.14 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 43239243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).