ethyl 2-(difluoroamino)-2,2-dinitroacetate

C4H5F2N3O6 — CID 15312971

IUPACethyl 2-(difluoroamino)-2,2-dinitroacetate
SMILESCCOC(=O)C(N(F)F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H5F2N3O6/c1-2-15-3(10)4(7(5)6,8(11)12)9(13)14/h2H2,1H3
InChIKeyYRYAOSJZFRCGKL-UHFFFAOYSA-N
MW229.09 g/mol
LogP-0.17
Rot. Bonds5

About ethyl 2-(difluoroamino)-2,2-dinitroacetate

ethyl 2-(difluoroamino)-2,2-dinitroacetate (PubChem CID 15312971) has the molecular formula C4H5F2N3O6 and a molecular weight of 229.09 g/mol. Its IUPAC name is ethyl 2-(difluoroamino)-2,2-dinitroacetate.

Molecular Properties

Compound Nameethyl 2-(difluoroamino)-2,2-dinitroacetate
PubChem CID15312971
Molecular FormulaC4H5F2N3O6
Molecular Weight229.09 g/mol
Exact Mass229.01
IUPAC Nameethyl 2-(difluoroamino)-2,2-dinitroacetate
SMILESCCOC(=O)C(N(F)F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H5F2N3O6/c1-2-15-3(10)4(7(5)6,8(11)12)9(13)14/h2H2,1H3
InChIKeyYRYAOSJZFRCGKL-UHFFFAOYSA-N
XLogP-0.17
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.09
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,2-dinitro-2-nitrosoacetate
CID 23279719
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CID 3094627
diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate
CID 13172866
ethyl 2-chloro-3-hydroxy-2-nitropropanoate
CID 12808021
ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate
CID 125471979
diethyl 2-methyl-2-nitropentanedioate
CID 10060515
diethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate
CID 89360915
CID 91152049
CID 91152049
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917
ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate
CID 13499024
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(difluoroamino)-2,2-dinitroacetate?
The IUPAC name of ethyl 2-(difluoroamino)-2,2-dinitroacetate (CID 15312971) is ethyl 2-(difluoroamino)-2,2-dinitroacetate.
What is the SMILES notation for ethyl 2-(difluoroamino)-2,2-dinitroacetate?
The canonical SMILES for ethyl 2-(difluoroamino)-2,2-dinitroacetate is CCOC(=O)C(N(F)F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of ethyl 2-(difluoroamino)-2,2-dinitroacetate?
The InChIKey is YRYAOSJZFRCGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2N3O6/c1-2-15-3(10)4(7(5)6,8(11)12)9(13)14/h2H2,1H3.
What are the key properties of ethyl 2-(difluoroamino)-2,2-dinitroacetate?
ethyl 2-(difluoroamino)-2,2-dinitroacetate has a molecular weight of 229.09 g/mol, XLogP of -0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(difluoroamino)-2,2-dinitroacetate is sourced from PubChem (CID 15312971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).