(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate

C4H2F5NO4 — CID 23263184

IUPAC(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate
SMILESO=C(OCC(F)(F)[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C4H2F5NO4/c5-3(6,10(12)13)1-14-2(11)4(7,8)9/h1H2
InChIKeyCNKXIBPZDSYXMG-UHFFFAOYSA-N
MW223.05 g/mol
LogP0.96
Rot. Bonds3

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

(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate (PubChem CID 23263184) has the molecular formula C4H2F5NO4 and a molecular weight of 223.05 g/mol. Its IUPAC name is (2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate
PubChem CID23263184
Molecular FormulaC4H2F5NO4
Molecular Weight223.05 g/mol
Exact Mass222.99
IUPAC Name(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate
SMILESO=C(OCC(F)(F)[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C4H2F5NO4/c5-3(6,10(12)13)1-14-2(11)4(7,8)9/h1H2
InChIKeyCNKXIBPZDSYXMG-UHFFFAOYSA-N
XLogP0.96
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.05
LogP ≤ 50.96
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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Related Compounds

(2,2-difluoro-2-nitroethyl) acetate
CID 87849810
2,2,3,3,3-pentafluoropropyl 2,2,2-trifluoroacetate
CID 23155340
(2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate
CID 154212931
azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate
CID 86750628
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798
aminomethyl 2,2,2-trifluoroacetate
CID 59001854
2-(2,2,2-trifluoroacetyl)oxyacetate
CID 140610089
[2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 174583979
acetyl 2,2,2-trifluoroacetate;nitric acid
CID 174419979
[1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate
CID 88847905
dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
CID 130266776
[3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate
CID 154245654

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate (CID 23263184) is (2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate is O=C(OCC(F)(F)[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of (2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate?
The InChIKey is CNKXIBPZDSYXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F5NO4/c5-3(6,10(12)13)1-14-2(11)4(7,8)9/h1H2.
What are the key properties of (2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate?
(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate has a molecular weight of 223.05 g/mol, XLogP of 0.96, 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) 2,2,2-trifluoroacetate is sourced from PubChem (CID 23263184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).