2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid

C12H12FN3O2 — CID 170485784

IUPAC2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid
SMILES[N-]=[N+]=NCCC=Cc1ccc(F)cc1CC(=O)O
InChIInChI=1S/C12H12FN3O2/c13-11-5-4-9(3-1-2-6-15-16-14)10(7-11)8-12(17)18/h1,3-5,7H,2,6,8H2,(H,17,18)
InChIKeyBQMIBFIWEAIYPW-UHFFFAOYSA-N
MW249.25 g/mol
LogP3.17
Rot. Bonds6

About 2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid

2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid (PubChem CID 170485784) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid
PubChem CID170485784
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid
SMILES[N-]=[N+]=NCCC=Cc1ccc(F)cc1CC(=O)O
InChIInChI=1S/C12H12FN3O2/c13-11-5-4-9(3-1-2-6-15-16-14)10(7-11)8-12(17)18/h1,3-5,7H,2,6,8H2,(H,17,18)
InChIKeyBQMIBFIWEAIYPW-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': '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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid (CID 170485784) is 2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid is [N-]=[N+]=NCCC=Cc1ccc(F)cc1CC(=O)O.
What is the InChIKey of 2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid?
The InChIKey is BQMIBFIWEAIYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-11-5-4-9(3-1-2-6-15-16-14)10(7-11)8-12(17)18/h1,3-5,7H,2,6,8H2,(H,17,18).
What are the key properties of 2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid?
2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic 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 2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid is sourced from PubChem (CID 170485784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).