3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid

C9H8BrClFNO2 — CID 117477821

IUPAC3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid
SMILESNCC(C(=O)O)c1c(F)ccc(Cl)c1Br
InChIInChI=1S/C9H8BrClFNO2/c10-8-5(11)1-2-6(12)7(8)4(3-13)9(14)15/h1-2,4H,3,13H2,(H,14,15)
InChIKeyZJLPYHLOWDCCHI-UHFFFAOYSA-N
MW296.52 g/mol
LogP2.37
Rot. Bonds3

About 3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid

3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid (PubChem CID 117477821) has the molecular formula C9H8BrClFNO2 and a molecular weight of 296.52 g/mol. Its IUPAC name is 3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid
PubChem CID117477821
Molecular FormulaC9H8BrClFNO2
Molecular Weight296.52 g/mol
Exact Mass294.94
IUPAC Name3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid
SMILESNCC(C(=O)O)c1c(F)ccc(Cl)c1Br
InChIInChI=1S/C9H8BrClFNO2/c10-8-5(11)1-2-6(12)7(8)4(3-13)9(14)15/h1-2,4H,3,13H2,(H,14,15)
InChIKeyZJLPYHLOWDCCHI-UHFFFAOYSA-N
XLogP2.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(2-chloro-6-fluoro-4-hydroxyphenyl)propanoic acid
CID 84796511
3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117116283
3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 84785065
3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359416
ethyl 2-(2-bromo-3-chloro-6-fluorophenyl)-2-hydroxyacetate
CID 117496369
3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid
CID 84794960
3-amino-2-(6-fluoro-1-benzofuran-7-yl)propanoic acid
CID 117319085
3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid
CID 84691052
3-(2-bromo-3-chloro-6-fluorophenyl)butanal
CID 117448550
3-amino-2-(2,4,5-trifluorophenyl)propanoic acid
CID 84684316
3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117364248

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid?
The IUPAC name of 3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid (CID 117477821) is 3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid is NCC(C(=O)O)c1c(F)ccc(Cl)c1Br.
What is the InChIKey of 3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid?
The InChIKey is ZJLPYHLOWDCCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClFNO2/c10-8-5(11)1-2-6(12)7(8)4(3-13)9(14)15/h1-2,4H,3,13H2,(H,14,15).
What are the key properties of 3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid?
3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid has a molecular weight of 296.52 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid is sourced from PubChem (CID 117477821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).