acetyl 2,2,2-trifluoroacetate;nitric acid

C4H4F3NO6 — CID 174419979

IUPACacetyl 2,2,2-trifluoroacetate;nitric acid
SMILESCC(=O)OC(=O)C(F)(F)F.O=[N+]([O-])O
InChIInChI=1S/C4H3F3O3.HNO3/c1-2(8)10-3(9)4(5,6)7;2-1(3)4/h1H3;(H,2,3,4)
InChIKeyIIEICTXUCWEDBO-UHFFFAOYSA-N
MW219.07 g/mol
LogP0.29
Rot. Bonds

About acetyl 2,2,2-trifluoroacetate;nitric acid

acetyl 2,2,2-trifluoroacetate;nitric acid (PubChem CID 174419979) has the molecular formula C4H4F3NO6 and a molecular weight of 219.07 g/mol. Its IUPAC name is acetyl 2,2,2-trifluoroacetate;nitric acid.

Molecular Properties

Compound Nameacetyl 2,2,2-trifluoroacetate;nitric acid
PubChem CID174419979
Molecular FormulaC4H4F3NO6
Molecular Weight219.07 g/mol
Exact Mass219.00
IUPAC Nameacetyl 2,2,2-trifluoroacetate;nitric acid
SMILESCC(=O)OC(=O)C(F)(F)F.O=[N+]([O-])O
InChIInChI=1S/C4H3F3O3.HNO3/c1-2(8)10-3(9)4(5,6)7;2-1(3)4/h1H3;(H,2,3,4)
InChIKeyIIEICTXUCWEDBO-UHFFFAOYSA-N
XLogP0.29
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;copper
CID 174842973
acetic acid;acetyl 2,2,2-trifluoroacetate
CID 175408776
azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate
CID 86750628
acetyl 2,2,2-trifluoroacetate;triphenylphosphane
CID 174839065
acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate
CID 175561755
cyclohexane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 175538194
alumane;tris(nitric acid)
CID 173196891
nitric acid;bis(ruthenium(3+));hexaacetate
CID 172717903
acetyl 2,2-dimethylpropanoate;silver
CID 146467098
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
(2,2,2-trifluoroacetyl) 2-hydroxypropanoate
CID 174789042
(2,2-difluoro-2-nitroethyl) acetate
CID 87849810

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2,2-trifluoroacetate;nitric acid?
The IUPAC name of acetyl 2,2,2-trifluoroacetate;nitric acid (CID 174419979) is acetyl 2,2,2-trifluoroacetate;nitric acid.
What is the SMILES notation for acetyl 2,2,2-trifluoroacetate;nitric acid?
The canonical SMILES for acetyl 2,2,2-trifluoroacetate;nitric acid is CC(=O)OC(=O)C(F)(F)F.O=[N+]([O-])O.
What is the InChIKey of acetyl 2,2,2-trifluoroacetate;nitric acid?
The InChIKey is IIEICTXUCWEDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3O3.HNO3/c1-2(8)10-3(9)4(5,6)7;2-1(3)4/h1H3;(H,2,3,4).
What are the key properties of acetyl 2,2,2-trifluoroacetate;nitric acid?
acetyl 2,2,2-trifluoroacetate;nitric acid has a molecular weight of 219.07 g/mol, XLogP of 0.29, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2,2-trifluoroacetate;nitric acid is sourced from PubChem (CID 174419979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).