4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid

C10H11BrFNO2 — CID 84714296

IUPAC4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid
SMILESNCC(CC(=O)O)c1ccc(Br)cc1F
InChIInChI=1S/C10H11BrFNO2/c11-7-1-2-8(9(12)4-7)6(5-13)3-10(14)15/h1-2,4,6H,3,5,13H2,(H,14,15)
InChIKeyKCXMIHXTUFKQPI-UHFFFAOYSA-N
MW276.10 g/mol
LogP2.11
Rot. Bonds4

About 4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid

4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid (PubChem CID 84714296) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.10 g/mol. Its IUPAC name is 4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid
PubChem CID84714296
Molecular FormulaC10H11BrFNO2
Molecular Weight276.10 g/mol
Exact Mass275.00
IUPAC Name4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid
SMILESNCC(CC(=O)O)c1ccc(Br)cc1F
InChIInChI=1S/C10H11BrFNO2/c11-7-1-2-8(9(12)4-7)6(5-13)3-10(14)15/h1-2,4,6H,3,5,13H2,(H,14,15)
InChIKeyKCXMIHXTUFKQPI-UHFFFAOYSA-N
XLogP2.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-4-amino-3-(2-fluorophenyl)butanoic acid
CID 55275306
5-amino-4-(4-bromo-2-fluorophenyl)pentan-2-ol
CID 81422605
4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid
CID 165476099
4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid
CID 84714295
4-amino-3-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791306
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
2-(4-bromo-2-fluorophenyl)-2-hydroxyacetamide
CID 62225649
2-(4-bromo-2-fluorophenyl)propanoic acid
CID 67119220
2-amino-2-(4-bromo-2-fluorophenyl)ethanol
CID 61056024
4-amino-3-(3-bromo-2-hydroxyphenyl)butanoic acid
CID 82626071
2-(aminomethyl)-1-(4-bromo-2-fluorophenyl)-3-methylbutan-1-ol
CID 65185739
ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate
CID 171246056

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid?
The IUPAC name of 4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid (CID 84714296) is 4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid.
What is the SMILES notation for 4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid?
The canonical SMILES for 4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid is NCC(CC(=O)O)c1ccc(Br)cc1F.
What is the InChIKey of 4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid?
The InChIKey is KCXMIHXTUFKQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c11-7-1-2-8(9(12)4-7)6(5-13)3-10(14)15/h1-2,4,6H,3,5,13H2,(H,14,15).
What are the key properties of 4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid?
4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid has a molecular weight of 276.10 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid is sourced from PubChem (CID 84714296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).