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

C8H15F3N2O4S — CID 140799779

IUPAC[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]methanesulfonate
SMILESC[N+](C)(CCCNC(=O)C(F)(F)F)CS(=O)(=O)[O-]
InChIInChI=1S/C8H15F3N2O4S/c1-13(2,6-18(15,16)17)5-3-4-12-7(14)8(9,10)11/h3-6H2,1-2H3,(H-,12,14,15,16,17)
InChIKeyLPFVFZNLLAGBJR-UHFFFAOYSA-N
MW292.28 g/mol
LogP-0.37
Rot. Bonds6

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

[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]methanesulfonate (PubChem CID 140799779) has the molecular formula C8H15F3N2O4S and a molecular weight of 292.28 g/mol. Its IUPAC name is [dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]methanesulfonate.

Molecular Properties

Compound Name[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]methanesulfonate
PubChem CID140799779
Molecular FormulaC8H15F3N2O4S
Molecular Weight292.28 g/mol
Exact Mass292.07
IUPAC Name[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]methanesulfonate
SMILESC[N+](C)(CCCNC(=O)C(F)(F)F)CS(=O)(=O)[O-]
InChIInChI=1S/C8H15F3N2O4S/c1-13(2,6-18(15,16)17)5-3-4-12-7(14)8(9,10)11/h3-6H2,1-2H3,(H-,12,14,15,16,17)
InChIKeyLPFVFZNLLAGBJR-UHFFFAOYSA-N
XLogP-0.37
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]methanesulfonate?
The IUPAC name of [dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]methanesulfonate (CID 140799779) is [dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]methanesulfonate.
What is the SMILES notation for [dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]methanesulfonate?
The canonical SMILES for [dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]methanesulfonate is C[N+](C)(CCCNC(=O)C(F)(F)F)CS(=O)(=O)[O-].
What is the InChIKey of [dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]methanesulfonate?
The InChIKey is LPFVFZNLLAGBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O4S/c1-13(2,6-18(15,16)17)5-3-4-12-7(14)8(9,10)11/h3-6H2,1-2H3,(H-,12,14,15,16,17).
What are the key properties of [dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]methanesulfonate?
[dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]methanesulfonate has a molecular weight of 292.28 g/mol, XLogP of -0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]methanesulfonate is sourced from PubChem (CID 140799779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).