2-diazo-4-(4-fluorophenyl)butanoic acid

C10H9FN2O2 — CID 175314452

IUPAC2-diazo-4-(4-fluorophenyl)butanoic acid
SMILES[N-]=[N+]=C(CCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C10H9FN2O2/c11-8-4-1-7(2-5-8)3-6-9(13-12)10(14)15/h1-2,4-5H,3,6H2,(H,14,15)
InChIKeyLWSMMZXUMAATFE-UHFFFAOYSA-N
MW208.19 g/mol
LogP1.51
Rot. Bonds4

About 2-diazo-4-(4-fluorophenyl)butanoic acid

2-diazo-4-(4-fluorophenyl)butanoic acid (PubChem CID 175314452) has the molecular formula C10H9FN2O2 and a molecular weight of 208.19 g/mol. Its IUPAC name is 2-diazo-4-(4-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name2-diazo-4-(4-fluorophenyl)butanoic acid
PubChem CID175314452
Molecular FormulaC10H9FN2O2
Molecular Weight208.19 g/mol
Exact Mass208.06
IUPAC Name2-diazo-4-(4-fluorophenyl)butanoic acid
SMILES[N-]=[N+]=C(CCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C10H9FN2O2/c11-8-4-1-7(2-5-8)3-6-9(13-12)10(14)15/h1-2,4-5H,3,6H2,(H,14,15)
InChIKeyLWSMMZXUMAATFE-UHFFFAOYSA-N
XLogP1.51
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-diazo-4-(4-fluorophenyl)butanoic acid?
The IUPAC name of 2-diazo-4-(4-fluorophenyl)butanoic acid (CID 175314452) is 2-diazo-4-(4-fluorophenyl)butanoic acid.
What is the SMILES notation for 2-diazo-4-(4-fluorophenyl)butanoic acid?
The canonical SMILES for 2-diazo-4-(4-fluorophenyl)butanoic acid is [N-]=[N+]=C(CCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-diazo-4-(4-fluorophenyl)butanoic acid?
The InChIKey is LWSMMZXUMAATFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O2/c11-8-4-1-7(2-5-8)3-6-9(13-12)10(14)15/h1-2,4-5H,3,6H2,(H,14,15).
What are the key properties of 2-diazo-4-(4-fluorophenyl)butanoic acid?
2-diazo-4-(4-fluorophenyl)butanoic acid has a molecular weight of 208.19 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-4-(4-fluorophenyl)butanoic acid is sourced from PubChem (CID 175314452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).