ethyl 3-azido-2,2-difluoro-3-phenylpropanoate

C11H11F2N3O2 — CID 10515157

IUPACethyl 3-azido-2,2-difluoro-3-phenylpropanoate
SMILESCCOC(=O)C(F)(F)C(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C11H11F2N3O2/c1-2-18-10(17)11(12,13)9(15-16-14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyYGROWKSBQWFUQH-UHFFFAOYSA-N
MW255.22 g/mol
LogP3.24
Rot. Bonds5

About ethyl 3-azido-2,2-difluoro-3-phenylpropanoate

ethyl 3-azido-2,2-difluoro-3-phenylpropanoate (PubChem CID 10515157) has the molecular formula C11H11F2N3O2 and a molecular weight of 255.22 g/mol. Its IUPAC name is ethyl 3-azido-2,2-difluoro-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-azido-2,2-difluoro-3-phenylpropanoate
PubChem CID10515157
Molecular FormulaC11H11F2N3O2
Molecular Weight255.22 g/mol
Exact Mass255.08
IUPAC Nameethyl 3-azido-2,2-difluoro-3-phenylpropanoate
SMILESCCOC(=O)C(F)(F)C(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C11H11F2N3O2/c1-2-18-10(17)11(12,13)9(15-16-14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyYGROWKSBQWFUQH-UHFFFAOYSA-N
XLogP3.24
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 53.24
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 ethyl 3-azido-2,2-difluoro-3-phenylpropanoate?
The IUPAC name of ethyl 3-azido-2,2-difluoro-3-phenylpropanoate (CID 10515157) is ethyl 3-azido-2,2-difluoro-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-azido-2,2-difluoro-3-phenylpropanoate?
The canonical SMILES for ethyl 3-azido-2,2-difluoro-3-phenylpropanoate is CCOC(=O)C(F)(F)C(N=[N+]=[N-])c1ccccc1.
What is the InChIKey of ethyl 3-azido-2,2-difluoro-3-phenylpropanoate?
The InChIKey is YGROWKSBQWFUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O2/c1-2-18-10(17)11(12,13)9(15-16-14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of ethyl 3-azido-2,2-difluoro-3-phenylpropanoate?
ethyl 3-azido-2,2-difluoro-3-phenylpropanoate has a molecular weight of 255.22 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-azido-2,2-difluoro-3-phenylpropanoate is sourced from PubChem (CID 10515157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).