ethyl 13-azido-2,2-difluoro-4-iodotridecanoate

C15H26F2IN3O2 — CID 162415152

IUPACethyl 13-azido-2,2-difluoro-4-iodotridecanoate
SMILESCCOC(=O)C(F)(F)CC(I)CCCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C15H26F2IN3O2/c1-2-23-14(22)15(16,17)12-13(18)10-8-6-4-3-5-7-9-11-20-21-19/h13H,2-12H2,1H3
InChIKeyOEZDOCOBFSZXSE-UHFFFAOYSA-N
MW445.29 g/mol
LogP5.81
Rot. Bonds14

About ethyl 13-azido-2,2-difluoro-4-iodotridecanoate

ethyl 13-azido-2,2-difluoro-4-iodotridecanoate (PubChem CID 162415152) has the molecular formula C15H26F2IN3O2 and a molecular weight of 445.29 g/mol. Its IUPAC name is ethyl 13-azido-2,2-difluoro-4-iodotridecanoate.

Molecular Properties

Compound Nameethyl 13-azido-2,2-difluoro-4-iodotridecanoate
PubChem CID162415152
Molecular FormulaC15H26F2IN3O2
Molecular Weight445.29 g/mol
Exact Mass445.10
IUPAC Nameethyl 13-azido-2,2-difluoro-4-iodotridecanoate
SMILESCCOC(=O)C(F)(F)CC(I)CCCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C15H26F2IN3O2/c1-2-23-14(22)15(16,17)12-13(18)10-8-6-4-3-5-7-9-11-20-21-19/h13H,2-12H2,1H3
InChIKeyOEZDOCOBFSZXSE-UHFFFAOYSA-N
XLogP5.81
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.29
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-amino-2,2-difluorodecanoate;hydrochloride
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(2S)-2-amino-12-azido-8-oxododecanoic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 13-azido-2,2-difluoro-4-iodotridecanoate?
The IUPAC name of ethyl 13-azido-2,2-difluoro-4-iodotridecanoate (CID 162415152) is ethyl 13-azido-2,2-difluoro-4-iodotridecanoate.
What is the SMILES notation for ethyl 13-azido-2,2-difluoro-4-iodotridecanoate?
The canonical SMILES for ethyl 13-azido-2,2-difluoro-4-iodotridecanoate is CCOC(=O)C(F)(F)CC(I)CCCCCCCCCN=[N+]=[N-].
What is the InChIKey of ethyl 13-azido-2,2-difluoro-4-iodotridecanoate?
The InChIKey is OEZDOCOBFSZXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2IN3O2/c1-2-23-14(22)15(16,17)12-13(18)10-8-6-4-3-5-7-9-11-20-21-19/h13H,2-12H2,1H3.
What are the key properties of ethyl 13-azido-2,2-difluoro-4-iodotridecanoate?
ethyl 13-azido-2,2-difluoro-4-iodotridecanoate has a molecular weight of 445.29 g/mol, XLogP of 5.81, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-azido-2,2-difluoro-4-iodotridecanoate is sourced from PubChem (CID 162415152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).