2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid

C9H8BrClFNO2 — CID 117477835

IUPAC2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid
SMILESNC(Cc1ccc(Cl)c(F)c1Br)C(=O)O
InChIInChI=1S/C9H8BrClFNO2/c10-7-4(3-6(13)9(14)15)1-2-5(11)8(7)12/h1-2,6H,3,13H2,(H,14,15)
InChIKeyRFESDPDSONLBBA-UHFFFAOYSA-N
MW296.52 g/mol
LogP2.20
Rot. Bonds3

About 2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid

2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid (PubChem CID 117477835) has the molecular formula C9H8BrClFNO2 and a molecular weight of 296.52 g/mol. Its IUPAC name is 2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid
PubChem CID117477835
Molecular FormulaC9H8BrClFNO2
Molecular Weight296.52 g/mol
Exact Mass294.94
IUPAC Name2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid
SMILESNC(Cc1ccc(Cl)c(F)c1Br)C(=O)O
InChIInChI=1S/C9H8BrClFNO2/c10-7-4(3-6(13)9(14)15)1-2-5(11)8(7)12/h1-2,6H,3,13H2,(H,14,15)
InChIKeyRFESDPDSONLBBA-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid
CID 117476290
2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid
CID 175171771
(2R)-2-amino-3-(5-amino-2-chlorophenyl)propanoic acid
CID 130690220
2-(2-bromo-4-chloro-3-fluorophenyl)-2-hydroxyacetic acid
CID 117455834
2-amino-3-(2,3-dibromophenyl)propanoic acid
CID 22326254
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
(2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid
CID 90411427
CID 163635916
CID 163635916
4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid
CID 117476279
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid (CID 117477835) is 2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid is NC(Cc1ccc(Cl)c(F)c1Br)C(=O)O.
What is the InChIKey of 2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid?
The InChIKey is RFESDPDSONLBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClFNO2/c10-7-4(3-6(13)9(14)15)1-2-5(11)8(7)12/h1-2,6H,3,13H2,(H,14,15).
What are the key properties of 2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid?
2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid has a molecular weight of 296.52 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid is sourced from PubChem (CID 117477835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).