tert-butyl 2-diazo-2-(2-fluorophenyl)acetate

C12H13FN2O2 — CID 125496707

IUPACtert-butyl 2-diazo-2-(2-fluorophenyl)acetate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])c1ccccc1F
InChIInChI=1S/C12H13FN2O2/c1-12(2,3)17-11(16)10(15-14)8-6-4-5-7-9(8)13/h4-7H,1-3H3
InChIKeyCOQGNWLXSGMOIY-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.19
Rot. Bonds2

About tert-butyl 2-diazo-2-(2-fluorophenyl)acetate

tert-butyl 2-diazo-2-(2-fluorophenyl)acetate (PubChem CID 125496707) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is tert-butyl 2-diazo-2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-diazo-2-(2-fluorophenyl)acetate
PubChem CID125496707
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Nametert-butyl 2-diazo-2-(2-fluorophenyl)acetate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])c1ccccc1F
InChIInChI=1S/C12H13FN2O2/c1-12(2,3)17-11(16)10(15-14)8-6-4-5-7-9(8)13/h4-7H,1-3H3
InChIKeyCOQGNWLXSGMOIY-UHFFFAOYSA-N
XLogP2.19
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 tert-butyl 2-diazo-2-(2-fluorophenyl)acetate?
The IUPAC name of tert-butyl 2-diazo-2-(2-fluorophenyl)acetate (CID 125496707) is tert-butyl 2-diazo-2-(2-fluorophenyl)acetate.
What is the SMILES notation for tert-butyl 2-diazo-2-(2-fluorophenyl)acetate?
The canonical SMILES for tert-butyl 2-diazo-2-(2-fluorophenyl)acetate is CC(C)(C)OC(=O)C(=[N+]=[N-])c1ccccc1F.
What is the InChIKey of tert-butyl 2-diazo-2-(2-fluorophenyl)acetate?
The InChIKey is COQGNWLXSGMOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-12(2,3)17-11(16)10(15-14)8-6-4-5-7-9(8)13/h4-7H,1-3H3.
What are the key properties of tert-butyl 2-diazo-2-(2-fluorophenyl)acetate?
tert-butyl 2-diazo-2-(2-fluorophenyl)acetate has a molecular weight of 236.25 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diazo-2-(2-fluorophenyl)acetate is sourced from PubChem (CID 125496707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).