2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate

C7H10F3NO4 — CID 140799684

IUPAC2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate
SMILESC[N+](C)(COC(=O)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C7H10F3NO4/c1-11(2,3-5(12)13)4-15-6(14)7(8,9)10/h3-4H2,1-2H3
InChIKeyDPDQTRRFUMRVIO-UHFFFAOYSA-N
MW229.15 g/mol
LogP-1.12
Rot. Bonds4

About 2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate

2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate (PubChem CID 140799684) has the molecular formula C7H10F3NO4 and a molecular weight of 229.15 g/mol. Its IUPAC name is 2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate
PubChem CID140799684
Molecular FormulaC7H10F3NO4
Molecular Weight229.15 g/mol
Exact Mass229.06
IUPAC Name2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate
SMILESC[N+](C)(COC(=O)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C7H10F3NO4/c1-11(2,3-5(12)13)4-15-6(14)7(8,9)10/h3-4H2,1-2H3
InChIKeyDPDQTRRFUMRVIO-UHFFFAOYSA-N
XLogP-1.12
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,2-trifluoroacetyl)oxyacetate
CID 140610089
2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane
CID 159791768
dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
CID 130266776
aminomethyl 2,2,2-trifluoroacetate
CID 59001854
2-[carbamoyl(dimethyl)azaniumyl]acetate
CID 87750916
2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(dimethyl)azaniumyl]acetate
CID 10460199
2-[tri((113C)methyl)azaniumyl]acetate
CID 171379439
2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate
CID 172817724
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
2-[dimethyl(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)azaniumyl]acetate
CID 165364898
2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate
CID 140799706
azane;2-(trimethylazaniumyl)acetate
CID 19995695

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate (CID 140799684) is 2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate is C[N+](C)(COC(=O)C(F)(F)F)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate?
The InChIKey is DPDQTRRFUMRVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO4/c1-11(2,3-5(12)13)4-15-6(14)7(8,9)10/h3-4H2,1-2H3.
What are the key properties of 2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate?
2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate has a molecular weight of 229.15 g/mol, XLogP of -1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate is sourced from PubChem (CID 140799684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).