3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid

C12H12FN3O2 — CID 169462522

IUPAC3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid
SMILES[N-]=[N+]=NCC=Cc1ccc(CCC(=O)O)c(F)c1
InChIInChI=1S/C12H12FN3O2/c13-11-8-9(2-1-7-15-16-14)3-4-10(11)5-6-12(17)18/h1-4,8H,5-7H2,(H,17,18)
InChIKeyJUVREYVTXFDLEJ-UHFFFAOYSA-N
MW249.25 g/mol
LogP3.17
Rot. Bonds6

About 3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid

3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid (PubChem CID 169462522) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid
PubChem CID169462522
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid
SMILES[N-]=[N+]=NCC=Cc1ccc(CCC(=O)O)c(F)c1
InChIInChI=1S/C12H12FN3O2/c13-11-8-9(2-1-7-15-16-14)3-4-10(11)5-6-12(17)18/h1-4,8H,5-7H2,(H,17,18)
InChIKeyJUVREYVTXFDLEJ-UHFFFAOYSA-N
XLogP3.17
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid (CID 169462522) is 3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid is [N-]=[N+]=NCC=Cc1ccc(CCC(=O)O)c(F)c1.
What is the InChIKey of 3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid?
The InChIKey is JUVREYVTXFDLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-11-8-9(2-1-7-15-16-14)3-4-10(11)5-6-12(17)18/h1-4,8H,5-7H2,(H,17,18).
What are the key properties of 3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid?
3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid has a molecular weight of 249.25 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 169462522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).