2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid

C11H12BrFN4O2 — CID 82967414

IUPAC2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid
SMILESCC(NCCN=[N+]=[N-])(C(=O)O)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN4O2/c1-11(10(18)19,15-4-5-16-17-14)8-3-2-7(12)6-9(8)13/h2-3,6,15H,4-5H2,1H3,(H,18,19)
InChIKeyGQEAVABXQWLKAX-UHFFFAOYSA-N
MW331.15 g/mol
LogP2.79
Rot. Bonds6

About 2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid

2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid (PubChem CID 82967414) has the molecular formula C11H12BrFN4O2 and a molecular weight of 331.15 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid
PubChem CID82967414
Molecular FormulaC11H12BrFN4O2
Molecular Weight331.15 g/mol
Exact Mass330.01
IUPAC Name2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid
SMILESCC(NCCN=[N+]=[N-])(C(=O)O)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN4O2/c1-11(10(18)19,15-4-5-16-17-14)8-3-2-7(12)6-9(8)13/h2-3,6,15H,4-5H2,1H3,(H,18,19)
InChIKeyGQEAVABXQWLKAX-UHFFFAOYSA-N
XLogP2.79
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanamide
CID 82967722
2-(2-azidoethylamino)-2-(2,4-difluorophenyl)propanoic acid
CID 66190200
2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid
CID 66188813
2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid
CID 66189213
2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid
CID 66190477
2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid
CID 66191278
2-(4-bromo-2-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 82966689
2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid
CID 66190091
2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid
CID 82955551
2-(4-bromo-2-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid
CID 82966847
N-[2-(4-bromo-2-fluorophenyl)propan-2-yl]-2-chloroacetamide
CID 166431442
1-azido-2-(5-bromo-2-fluorophenyl)propan-2-ol
CID 123611548

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid?
The IUPAC name of 2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid (CID 82967414) is 2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid is CC(NCCN=[N+]=[N-])(C(=O)O)c1ccc(Br)cc1F.
What is the InChIKey of 2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid?
The InChIKey is GQEAVABXQWLKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4O2/c1-11(10(18)19,15-4-5-16-17-14)8-3-2-7(12)6-9(8)13/h2-3,6,15H,4-5H2,1H3,(H,18,19).
What are the key properties of 2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid?
2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid has a molecular weight of 331.15 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid is sourced from PubChem (CID 82967414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).