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

C10H17F3N2O3 — CID 140799708

IUPAC2-[dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate
SMILESCN(CCC[N+](C)(C)CC(=O)[O-])C(=O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-14(9(18)10(11,12)13)5-4-6-15(2,3)7-8(16)17/h4-7H2,1-3H3
InChIKeyWQCIXPRGYBUUHV-UHFFFAOYSA-N
MW270.25 g/mol
LogP-0.78
Rot. Bonds6

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

2-[dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate (PubChem CID 140799708) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate
PubChem CID140799708
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name2-[dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate
SMILESCN(CCC[N+](C)(C)CC(=O)[O-])C(=O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-14(9(18)10(11,12)13)5-4-6-15(2,3)7-8(16)17/h4-7H2,1-3H3
InChIKeyWQCIXPRGYBUUHV-UHFFFAOYSA-N
XLogP-0.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate (CID 140799708) is 2-[dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate is CN(CCC[N+](C)(C)CC(=O)[O-])C(=O)C(F)(F)F.
What is the InChIKey of 2-[dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate?
The InChIKey is WQCIXPRGYBUUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-14(9(18)10(11,12)13)5-4-6-15(2,3)7-8(16)17/h4-7H2,1-3H3.
What are the key properties of 2-[dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate?
2-[dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate has a molecular weight of 270.25 g/mol, XLogP of -0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate is sourced from PubChem (CID 140799708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).