ethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate

C13H15F2N3O2 — CID 164683208

IUPACethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate
SMILESCCOC(=O)C(F)(F)CC(N=[N+]=[N-])c1ccc(C)cc1
InChIInChI=1S/C13H15F2N3O2/c1-3-20-12(19)13(14,15)8-11(17-18-16)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyNSPXGJYQLNCXKS-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.93
Rot. Bonds6

About ethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate

ethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate (PubChem CID 164683208) has the molecular formula C13H15F2N3O2 and a molecular weight of 283.28 g/mol. Its IUPAC name is ethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate
PubChem CID164683208
Molecular FormulaC13H15F2N3O2
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Nameethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate
SMILESCCOC(=O)C(F)(F)CC(N=[N+]=[N-])c1ccc(C)cc1
InChIInChI=1S/C13H15F2N3O2/c1-3-20-12(19)13(14,15)8-11(17-18-16)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyNSPXGJYQLNCXKS-UHFFFAOYSA-N
XLogP3.93
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.93
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 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate?
The IUPAC name of ethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate (CID 164683208) is ethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate.
What is the SMILES notation for ethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate?
The canonical SMILES for ethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate is CCOC(=O)C(F)(F)CC(N=[N+]=[N-])c1ccc(C)cc1.
What is the InChIKey of ethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate?
The InChIKey is NSPXGJYQLNCXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2/c1-3-20-12(19)13(14,15)8-11(17-18-16)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate?
ethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate has a molecular weight of 283.28 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate is sourced from PubChem (CID 164683208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).