azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate

C4H4F6N2O6 — CID 86750628

IUPACazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate
SMILESO=C(OC(=O)C(F)(F)F)C(F)(F)F.O=[N+]([O-])[O-].[NH4+]
InChIInChI=1S/C4F6O3.NO3.H3N/c5-3(6,7)1(11)13-2(12)4(8,9)10;2-1(3)4;/h;;1H3/q;-1;/p+1
InChIKeyQDBKNJWZARJBIO-UHFFFAOYSA-O
MW290.07 g/mol
LogP1.32
Rot. Bonds

About azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate

azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate (PubChem CID 86750628) has the molecular formula C4H4F6N2O6 and a molecular weight of 290.07 g/mol. Its IUPAC name is azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate.

Molecular Properties

Compound Nameazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate
PubChem CID86750628
Molecular FormulaC4H4F6N2O6
Molecular Weight290.07 g/mol
Exact Mass290.00
IUPAC Nameazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate
SMILESO=C(OC(=O)C(F)(F)F)C(F)(F)F.O=[N+]([O-])[O-].[NH4+]
InChIInChI=1S/C4F6O3.NO3.H3N/c5-3(6,7)1(11)13-2(12)4(8,9)10;2-1(3)4;/h;;1H3/q;-1;/p+1
InChIKeyQDBKNJWZARJBIO-UHFFFAOYSA-O
XLogP1.32
TPSA146.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

acetyl 2,2,2-trifluoroacetate;nitric acid
CID 174419979
cyclohexane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 175538194
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
(2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 156768944
(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate
CID 23263184
dimethyl 2-fluoro-2-nitropropanedioate
CID 134986144
acetyl 2,2,2-trifluoroacetate;copper
CID 174842973
acetic acid;acetyl 2,2,2-trifluoroacetate
CID 175408776
(2-iodoacetyl) 2,2,2-trifluoroacetate
CID 87858141
(2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate
CID 91252797
(2,2,2-trifluoroacetyl) 2-hydroxypropanoate
CID 174789042
3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate
CID 12871431

Frequently Asked Questions

What is the IUPAC name of azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate?
The IUPAC name of azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate (CID 86750628) is azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate.
What is the SMILES notation for azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate?
The canonical SMILES for azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate is O=C(OC(=O)C(F)(F)F)C(F)(F)F.O=[N+]([O-])[O-].[NH4+].
What is the InChIKey of azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate?
The InChIKey is QDBKNJWZARJBIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C4F6O3.NO3.H3N/c5-3(6,7)1(11)13-2(12)4(8,9)10;2-1(3)4;/h;;1H3/q;-1;/p+1.
What are the key properties of azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate?
azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate has a molecular weight of 290.07 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate is sourced from PubChem (CID 86750628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).