(2-azido-3-fluoropropyl) benzoate

C10H10FN3O2 — CID 59511055

IUPAC(2-azido-3-fluoropropyl) benzoate
SMILES[N-]=[N+]=NC(CF)COC(=O)c1ccccc1
InChIInChI=1S/C10H10FN3O2/c11-6-9(13-14-12)7-16-10(15)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyCJXRDHKNWHBZPL-UHFFFAOYSA-N
MW223.21 g/mol
LogP2.49
Rot. Bonds5

About (2-azido-3-fluoropropyl) benzoate

(2-azido-3-fluoropropyl) benzoate (PubChem CID 59511055) has the molecular formula C10H10FN3O2 and a molecular weight of 223.21 g/mol. Its IUPAC name is (2-azido-3-fluoropropyl) benzoate.

Molecular Properties

Compound Name(2-azido-3-fluoropropyl) benzoate
PubChem CID59511055
Molecular FormulaC10H10FN3O2
Molecular Weight223.21 g/mol
Exact Mass223.08
IUPAC Name(2-azido-3-fluoropropyl) benzoate
SMILES[N-]=[N+]=NC(CF)COC(=O)c1ccccc1
InChIInChI=1S/C10H10FN3O2/c11-6-9(13-14-12)7-16-10(15)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyCJXRDHKNWHBZPL-UHFFFAOYSA-N
XLogP2.49
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2-azido-3-fluoropropyl) benzoate?
The IUPAC name of (2-azido-3-fluoropropyl) benzoate (CID 59511055) is (2-azido-3-fluoropropyl) benzoate.
What is the SMILES notation for (2-azido-3-fluoropropyl) benzoate?
The canonical SMILES for (2-azido-3-fluoropropyl) benzoate is [N-]=[N+]=NC(CF)COC(=O)c1ccccc1.
What is the InChIKey of (2-azido-3-fluoropropyl) benzoate?
The InChIKey is CJXRDHKNWHBZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O2/c11-6-9(13-14-12)7-16-10(15)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of (2-azido-3-fluoropropyl) benzoate?
(2-azido-3-fluoropropyl) benzoate has a molecular weight of 223.21 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azido-3-fluoropropyl) benzoate is sourced from PubChem (CID 59511055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).