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

C10H11BrFNO2 — CID 81436043

IUPAC3-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C10H11BrFNO2/c11-8-2-1-7(5-9(8)12)6-13-4-3-10(14)15/h1-2,5,13H,3-4,6H2,(H,14,15)
InChIKeyIHMKGFPPMPUZFK-UHFFFAOYSA-N
MW276.11 g/mol
LogP2.15
Rot. Bonds5

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

3-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid (PubChem CID 81436043) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
PubChem CID81436043
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Name3-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C10H11BrFNO2/c11-8-2-1-7(5-9(8)12)6-13-4-3-10(14)15/h1-2,5,13H,3-4,6H2,(H,14,15)
InChIKeyIHMKGFPPMPUZFK-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid (CID 81436043) is 3-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid is O=C(O)CCNCc1ccc(Br)c(F)c1.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid?
The InChIKey is IHMKGFPPMPUZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c11-8-2-1-7(5-9(8)12)6-13-4-3-10(14)15/h1-2,5,13H,3-4,6H2,(H,14,15).
What are the key properties of 3-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid?
3-[(4-bromo-3-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-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid is sourced from PubChem (CID 81436043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).