[2-(diethylamino)acetyl] 2,2,2-trifluoroacetate

C8H12F3NO3 — CID 87242888

IUPAC[2-(diethylamino)acetyl] 2,2,2-trifluoroacetate
SMILESCCN(CC)CC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-12(4-2)5-6(13)15-7(14)8(9,10)11/h3-5H2,1-2H3
InChIKeySOKFJMGWUWPBAI-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.96
Rot. Bonds4

About [2-(diethylamino)acetyl] 2,2,2-trifluoroacetate

[2-(diethylamino)acetyl] 2,2,2-trifluoroacetate (PubChem CID 87242888) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is [2-(diethylamino)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(diethylamino)acetyl] 2,2,2-trifluoroacetate
PubChem CID87242888
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name[2-(diethylamino)acetyl] 2,2,2-trifluoroacetate
SMILESCCN(CC)CC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-12(4-2)5-6(13)15-7(14)8(9,10)11/h3-5H2,1-2H3
InChIKeySOKFJMGWUWPBAI-UHFFFAOYSA-N
XLogP0.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(diethylamino)acetyl] 2,2,2-trifluoroacetate (CID 87242888) is [2-(diethylamino)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(diethylamino)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(diethylamino)acetyl] 2,2,2-trifluoroacetate is CCN(CC)CC(=O)OC(=O)C(F)(F)F.
What is the InChIKey of [2-(diethylamino)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is SOKFJMGWUWPBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-3-12(4-2)5-6(13)15-7(14)8(9,10)11/h3-5H2,1-2H3.
What are the key properties of [2-(diethylamino)acetyl] 2,2,2-trifluoroacetate?
[2-(diethylamino)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 227.18 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87242888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).