trimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium

C8H15F3NO2+ — CID 57472170

IUPACtrimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium
SMILESCCC(OC(=O)C(F)(F)F)[N+](C)(C)C
InChIInChI=1S/C8H15F3NO2/c1-5-6(12(2,3)4)14-7(13)8(9,10)11/h6H,5H2,1-4H3/q+1
InChIKeyWAQANDPZWMDANM-UHFFFAOYSA-N
MW214.21 g/mol
LogP1.53
Rot. Bonds3

About trimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium

trimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium (PubChem CID 57472170) has the molecular formula C8H15F3NO2+ and a molecular weight of 214.21 g/mol. Its IUPAC name is trimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium.

Molecular Properties

Compound Nametrimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium
PubChem CID57472170
Molecular FormulaC8H15F3NO2+
Molecular Weight214.21 g/mol
Exact Mass214.10
IUPAC Nametrimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium
SMILESCCC(OC(=O)C(F)(F)F)[N+](C)(C)C
InChIInChI=1S/C8H15F3NO2/c1-5-6(12(2,3)4)14-7(13)8(9,10)11/h6H,5H2,1-4H3/q+1
InChIKeyWAQANDPZWMDANM-UHFFFAOYSA-N
XLogP1.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium?
The IUPAC name of trimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium (CID 57472170) is trimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium.
What is the SMILES notation for trimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium?
The canonical SMILES for trimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium is CCC(OC(=O)C(F)(F)F)[N+](C)(C)C.
What is the InChIKey of trimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium?
The InChIKey is WAQANDPZWMDANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3NO2/c1-5-6(12(2,3)4)14-7(13)8(9,10)11/h6H,5H2,1-4H3/q+1.
What are the key properties of trimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium?
trimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium has a molecular weight of 214.21 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-(2,2,2-trifluoroacetyl)oxypropyl]azanium is sourced from PubChem (CID 57472170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).