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

C10H11BrFNO2 — CID 81436719

IUPAC2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
SMILESCC(NCc1ccc(Br)c(F)c1)C(=O)O
InChIInChI=1S/C10H11BrFNO2/c1-6(10(14)15)13-5-7-2-3-8(11)9(12)4-7/h2-4,6,13H,5H2,1H3,(H,14,15)
InChIKeyXTVZANXOELBTGQ-UHFFFAOYSA-N
MW276.11 g/mol
LogP2.15
Rot. Bonds4

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

2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid (PubChem CID 81436719) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
PubChem CID81436719
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Name2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
SMILESCC(NCc1ccc(Br)c(F)c1)C(=O)O
InChIInChI=1S/C10H11BrFNO2/c1-6(10(14)15)13-5-7-2-3-8(11)9(12)4-7/h2-4,6,13H,5H2,1H3,(H,14,15)
InChIKeyXTVZANXOELBTGQ-UHFFFAOYSA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

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Related Compounds

2-[(3-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43467343
(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
2-[(4-bromo-3-fluorophenyl)methylamino]-N-methylpropanamide
CID 81002150
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
3-[(4-bromo-3-fluorophenyl)methylamino]butan-1-ol
CID 81002994
(2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 97357883
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 81436611
N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 81436383
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
2-[(3,4-dimethylphenyl)methylamino]propanoic acid
CID 61499358
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103779657

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid (CID 81436719) is 2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid is CC(NCc1ccc(Br)c(F)c1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid?
The InChIKey is XTVZANXOELBTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c1-6(10(14)15)13-5-7-2-3-8(11)9(12)4-7/h2-4,6,13H,5H2,1H3,(H,14,15).
What are the key properties of 2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid?
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid has a molecular weight of 276.11 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid is sourced from PubChem (CID 81436719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).