dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium

C8H14F3N2O5+ — CID 130266776

IUPACdimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
SMILESC[N+](C)(CCCOC(=O)C(F)(F)F)CO[N+](=O)[O-]
InChIInChI=1S/C8H14F3N2O5/c1-13(2,6-18-12(15)16)4-3-5-17-7(14)8(9,10)11/h3-6H2,1-2H3/q+1
InChIKeyMLXQZGDSIYAOMX-UHFFFAOYSA-N
MW275.20 g/mol
LogP0.72
Rot. Bonds7

About dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium

dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium (PubChem CID 130266776) has the molecular formula C8H14F3N2O5+ and a molecular weight of 275.20 g/mol. Its IUPAC name is dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium.

Molecular Properties

Compound Namedimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
PubChem CID130266776
Molecular FormulaC8H14F3N2O5+
Molecular Weight275.20 g/mol
Exact Mass275.08
IUPAC Namedimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
SMILESC[N+](C)(CCCOC(=O)C(F)(F)F)CO[N+](=O)[O-]
InChIInChI=1S/C8H14F3N2O5/c1-13(2,6-18-12(15)16)4-3-5-17-7(14)8(9,10)11/h3-6H2,1-2H3/q+1
InChIKeyMLXQZGDSIYAOMX-UHFFFAOYSA-N
XLogP0.72
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium
CID 130266778
4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate
CID 91692720
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate
CID 140799684
sodium;dodecyl 2,2,2-trifluoroacetate;hydride
CID 175457015
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate
CID 23263184
[(5R)-5-aminohexyl] 2,2,2-trifluoroacetate
CID 88924333
[(E)-hex-4-enyl] 2,2,2-trifluoroacetate
CID 91694359
3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate
CID 176647892

Frequently Asked Questions

What is the IUPAC name of dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium?
The IUPAC name of dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium (CID 130266776) is dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium.
What is the SMILES notation for dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium?
The canonical SMILES for dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium is C[N+](C)(CCCOC(=O)C(F)(F)F)CO[N+](=O)[O-].
What is the InChIKey of dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium?
The InChIKey is MLXQZGDSIYAOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N2O5/c1-13(2,6-18-12(15)16)4-3-5-17-7(14)8(9,10)11/h3-6H2,1-2H3/q+1.
What are the key properties of dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium?
dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium has a molecular weight of 275.20 g/mol, XLogP of 0.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium is sourced from PubChem (CID 130266776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).