[ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate

C4H8F3NO4S — CID 131724719

IUPAC[ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate
SMILESCCN(CC(F)(F)F)OS(=O)(=O)O
InChIInChI=1S/C4H8F3NO4S/c1-2-8(3-4(5,6)7)12-13(9,10)11/h2-3H2,1H3,(H,9,10,11)
InChIKeyKCUWXBOZRVWHJE-UHFFFAOYSA-N
MW223.17 g/mol
LogP0.61
Rot. Bonds4

About [ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate

[ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate (PubChem CID 131724719) has the molecular formula C4H8F3NO4S and a molecular weight of 223.17 g/mol. Its IUPAC name is [ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate.

Molecular Properties

Compound Name[ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate
PubChem CID131724719
Molecular FormulaC4H8F3NO4S
Molecular Weight223.17 g/mol
Exact Mass223.01
IUPAC Name[ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate
SMILESCCN(CC(F)(F)F)OS(=O)(=O)O
InChIInChI=1S/C4H8F3NO4S/c1-2-8(3-4(5,6)7)12-13(9,10)11/h2-3H2,1H3,(H,9,10,11)
InChIKeyKCUWXBOZRVWHJE-UHFFFAOYSA-N
XLogP0.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate?
The IUPAC name of [ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate (CID 131724719) is [ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate.
What is the SMILES notation for [ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate?
The canonical SMILES for [ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate is CCN(CC(F)(F)F)OS(=O)(=O)O.
What is the InChIKey of [ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate?
The InChIKey is KCUWXBOZRVWHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3NO4S/c1-2-8(3-4(5,6)7)12-13(9,10)11/h2-3H2,1H3,(H,9,10,11).
What are the key properties of [ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate?
[ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate has a molecular weight of 223.17 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate is sourced from PubChem (CID 131724719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).