[2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate

C5H11F3N2O3S — CID 146423134

IUPAC[2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate
SMILESCN(C)C(CN)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H11F3N2O3S/c1-10(2)4(3-9)13-14(11,12)5(6,7)8/h4H,3,9H2,1-2H3
InChIKeyRBHLXWACMJRXGA-UHFFFAOYSA-N
MW236.21 g/mol
LogP-0.30
Rot. Bonds4

About [2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate

[2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate (PubChem CID 146423134) has the molecular formula C5H11F3N2O3S and a molecular weight of 236.21 g/mol. Its IUPAC name is [2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate
PubChem CID146423134
Molecular FormulaC5H11F3N2O3S
Molecular Weight236.21 g/mol
Exact Mass236.04
IUPAC Name[2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate
SMILESCN(C)C(CN)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H11F3N2O3S/c1-10(2)4(3-9)13-14(11,12)5(6,7)8/h4H,3,9H2,1-2H3
InChIKeyRBHLXWACMJRXGA-UHFFFAOYSA-N
XLogP-0.30
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate?
The IUPAC name of [2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate (CID 146423134) is [2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate?
The canonical SMILES for [2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate is CN(C)C(CN)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate?
The InChIKey is RBHLXWACMJRXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11F3N2O3S/c1-10(2)4(3-9)13-14(11,12)5(6,7)8/h4H,3,9H2,1-2H3.
What are the key properties of [2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate?
[2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate has a molecular weight of 236.21 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-(dimethylamino)ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 146423134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).