(2,2-difluoro-2-nitroethyl) acetate

C4H5F2NO4 — CID 87849810

IUPAC(2,2-difluoro-2-nitroethyl) acetate
SMILESCC(=O)OCC(F)(F)[N+](=O)[O-]
InChIInChI=1S/C4H5F2NO4/c1-3(8)11-2-4(5,6)7(9)10/h2H2,1H3
InChIKeyJKVKASCJXCLAAM-UHFFFAOYSA-N
MW169.08 g/mol
LogP0.42
Rot. Bonds3

About (2,2-difluoro-2-nitroethyl) acetate

(2,2-difluoro-2-nitroethyl) acetate (PubChem CID 87849810) has the molecular formula C4H5F2NO4 and a molecular weight of 169.08 g/mol. Its IUPAC name is (2,2-difluoro-2-nitroethyl) acetate.

Molecular Properties

Compound Name(2,2-difluoro-2-nitroethyl) acetate
PubChem CID87849810
Molecular FormulaC4H5F2NO4
Molecular Weight169.08 g/mol
Exact Mass169.02
IUPAC Name(2,2-difluoro-2-nitroethyl) acetate
SMILESCC(=O)OCC(F)(F)[N+](=O)[O-]
InChIInChI=1S/C4H5F2NO4/c1-3(8)11-2-4(5,6)7(9)10/h2H2,1H3
InChIKeyJKVKASCJXCLAAM-UHFFFAOYSA-N
XLogP0.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.08
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-2-nitroethyl) acetate?
The IUPAC name of (2,2-difluoro-2-nitroethyl) acetate (CID 87849810) is (2,2-difluoro-2-nitroethyl) acetate.
What is the SMILES notation for (2,2-difluoro-2-nitroethyl) acetate?
The canonical SMILES for (2,2-difluoro-2-nitroethyl) acetate is CC(=O)OCC(F)(F)[N+](=O)[O-].
What is the InChIKey of (2,2-difluoro-2-nitroethyl) acetate?
The InChIKey is JKVKASCJXCLAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2NO4/c1-3(8)11-2-4(5,6)7(9)10/h2H2,1H3.
What are the key properties of (2,2-difluoro-2-nitroethyl) acetate?
(2,2-difluoro-2-nitroethyl) acetate has a molecular weight of 169.08 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-2-nitroethyl) acetate is sourced from PubChem (CID 87849810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).