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

C8H12F3NO4 — CID 140799651

IUPAC2-[dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azaniumyl]acetate
SMILESC[N+](C)(CCOC(=O)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C8H12F3NO4/c1-12(2,5-6(13)14)3-4-16-7(15)8(9,10)11/h3-5H2,1-2H3
InChIKeyCETBAGWQCDEZGP-UHFFFAOYSA-N
MW243.18 g/mol
LogP-1.08
Rot. Bonds5

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

2-[dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azaniumyl]acetate (PubChem CID 140799651) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-[dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azaniumyl]acetate
PubChem CID140799651
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name2-[dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azaniumyl]acetate
SMILESC[N+](C)(CCOC(=O)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C8H12F3NO4/c1-12(2,5-6(13)14)3-4-16-7(15)8(9,10)11/h3-5H2,1-2H3
InChIKeyCETBAGWQCDEZGP-UHFFFAOYSA-N
XLogP-1.08
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azaniumyl]acetate (CID 140799651) is 2-[dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azaniumyl]acetate is C[N+](C)(CCOC(=O)C(F)(F)F)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azaniumyl]acetate?
The InChIKey is CETBAGWQCDEZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-12(2,5-6(13)14)3-4-16-7(15)8(9,10)11/h3-5H2,1-2H3.
What are the key properties of 2-[dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azaniumyl]acetate?
2-[dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azaniumyl]acetate has a molecular weight of 243.18 g/mol, XLogP of -1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]azaniumyl]acetate is sourced from PubChem (CID 140799651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).