2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate

C9H15F3N2O3 — CID 140799675

IUPAC2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate
SMILESC[N+](C)(CCCNC(=O)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C9H15F3N2O3/c1-14(2,6-7(15)16)5-3-4-13-8(17)9(10,11)12/h3-6H2,1-2H3,(H-,13,15,16,17)
InChIKeyGIQXXYONAVFBIM-UHFFFAOYSA-N
MW256.22 g/mol
LogP-1.12
Rot. Bonds6

About 2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate

2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate (PubChem CID 140799675) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate
PubChem CID140799675
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate
SMILESC[N+](C)(CCCNC(=O)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C9H15F3N2O3/c1-14(2,6-7(15)16)5-3-4-13-8(17)9(10,11)12/h3-6H2,1-2H3,(H-,13,15,16,17)
InChIKeyGIQXXYONAVFBIM-UHFFFAOYSA-N
XLogP-1.12
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate (CID 140799675) is 2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate is C[N+](C)(CCCNC(=O)C(F)(F)F)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate?
The InChIKey is GIQXXYONAVFBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-14(2,6-7(15)16)5-3-4-13-8(17)9(10,11)12/h3-6H2,1-2H3,(H-,13,15,16,17).
What are the key properties of 2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate?
2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate has a molecular weight of 256.22 g/mol, XLogP of -1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate is sourced from PubChem (CID 140799675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).