2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid

C12H13BrFNO4 — CID 55096822

IUPAC2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO4/c1-7(12(17)18)15(2)11(16)6-19-10-4-3-8(13)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyHFJCIIJYJHUXGI-UHFFFAOYSA-N
MW334.14 g/mol
LogP1.90
Rot. Bonds5

About 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid

2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid (PubChem CID 55096822) has the molecular formula C12H13BrFNO4 and a molecular weight of 334.14 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid
PubChem CID55096822
Molecular FormulaC12H13BrFNO4
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO4/c1-7(12(17)18)15(2)11(16)6-19-10-4-3-8(13)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyHFJCIIJYJHUXGI-UHFFFAOYSA-N
XLogP1.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid (CID 55096822) is 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)COc1ccc(Br)cc1F.
What is the InChIKey of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid?
The InChIKey is HFJCIIJYJHUXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4/c1-7(12(17)18)15(2)11(16)6-19-10-4-3-8(13)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid?
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid has a molecular weight of 334.14 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 55096822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).