3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid

C10H11BrFNO2 — CID 43466684

IUPAC3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(F)cc1Br
InChIInChI=1S/C10H11BrFNO2/c11-9-5-8(12)2-1-7(9)6-13-4-3-10(14)15/h1-2,5,13H,3-4,6H2,(H,14,15)
InChIKeyDLICJSLTPCALDZ-UHFFFAOYSA-N
MW276.11 g/mol
LogP2.15
Rot. Bonds5

About 3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid

3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid (PubChem CID 43466684) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid
PubChem CID43466684
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Name3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(F)cc1Br
InChIInChI=1S/C10H11BrFNO2/c11-9-5-8(12)2-1-7(9)6-13-4-3-10(14)15/h1-2,5,13H,3-4,6H2,(H,14,15)
InChIKeyDLICJSLTPCALDZ-UHFFFAOYSA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-4-fluorophenyl)methylamino]ethanol
CID 43416404
N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 103608711
4-[(2,4-difluorophenyl)methylamino]butanoic acid
CID 60782740
6-[(2-bromo-4-fluorophenyl)methylamino]hexan-1-ol
CID 103924150
4-[(2-bromo-4-fluorophenyl)methylamino]-N-cyclopropylbutanamide
CID 79393798
3-(2-bromo-4-fluoroanilino)propanoic acid
CID 28939323
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077
3-(2-bromo-5-fluoroanilino)propanoic acid
CID 107635600
N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine
CID 107320035
N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine
CID 115732418
2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073113
3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid
CID 18618366

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid (CID 43466684) is 3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid is O=C(O)CCNCc1ccc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid?
The InChIKey is DLICJSLTPCALDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c11-9-5-8(12)2-1-7(9)6-13-4-3-10(14)15/h1-2,5,13H,3-4,6H2,(H,14,15).
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid?
3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid has a molecular weight of 276.11 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid is sourced from PubChem (CID 43466684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).