ethyl 2-azido-3,3-difluoropropanoate

C5H7F2N3O2 — CID 134907749

IUPACethyl 2-azido-3,3-difluoropropanoate
SMILESCCOC(=O)C(N=[N+]=[N-])C(F)F
InChIInChI=1S/C5H7F2N3O2/c1-2-12-5(11)3(4(6)7)9-10-8/h3-4H,2H2,1H3
InChIKeyZMEZPHAWDRMWOJ-UHFFFAOYSA-N
MW179.13 g/mol
LogP1.49
Rot. Bonds4

About ethyl 2-azido-3,3-difluoropropanoate

ethyl 2-azido-3,3-difluoropropanoate (PubChem CID 134907749) has the molecular formula C5H7F2N3O2 and a molecular weight of 179.13 g/mol. Its IUPAC name is ethyl 2-azido-3,3-difluoropropanoate.

Molecular Properties

Compound Nameethyl 2-azido-3,3-difluoropropanoate
PubChem CID134907749
Molecular FormulaC5H7F2N3O2
Molecular Weight179.13 g/mol
Exact Mass179.05
IUPAC Nameethyl 2-azido-3,3-difluoropropanoate
SMILESCCOC(=O)C(N=[N+]=[N-])C(F)F
InChIInChI=1S/C5H7F2N3O2/c1-2-12-5(11)3(4(6)7)9-10-8/h3-4H,2H2,1H3
InChIKeyZMEZPHAWDRMWOJ-UHFFFAOYSA-N
XLogP1.49
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 51.49
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 ethyl 2-azido-3,3-difluoropropanoate?
The IUPAC name of ethyl 2-azido-3,3-difluoropropanoate (CID 134907749) is ethyl 2-azido-3,3-difluoropropanoate.
What is the SMILES notation for ethyl 2-azido-3,3-difluoropropanoate?
The canonical SMILES for ethyl 2-azido-3,3-difluoropropanoate is CCOC(=O)C(N=[N+]=[N-])C(F)F.
What is the InChIKey of ethyl 2-azido-3,3-difluoropropanoate?
The InChIKey is ZMEZPHAWDRMWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3O2/c1-2-12-5(11)3(4(6)7)9-10-8/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-azido-3,3-difluoropropanoate?
ethyl 2-azido-3,3-difluoropropanoate has a molecular weight of 179.13 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-azido-3,3-difluoropropanoate is sourced from PubChem (CID 134907749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).