[2-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate

C8H10F3NO3 — CID 155163075

IUPAC[2-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate
SMILESCN1CC(CC(=O)OC(=O)C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO3/c1-12-3-5(4-12)2-6(13)15-7(14)8(9,10)11/h5H,2-4H2,1H3
InChIKeyFTNJQSASFSCVEI-UHFFFAOYSA-N
MW225.17 g/mol
LogP0.57
Rot. Bonds2

About [2-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate

[2-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate (PubChem CID 155163075) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is [2-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate
PubChem CID155163075
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name[2-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate
SMILESCN1CC(CC(=O)OC(=O)C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO3/c1-12-3-5(4-12)2-6(13)15-7(14)8(9,10)11/h5H,2-4H2,1H3
InChIKeyFTNJQSASFSCVEI-UHFFFAOYSA-N
XLogP0.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.57
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-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate (CID 155163075) is [2-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate is CN1CC(CC(=O)OC(=O)C(F)(F)F)C1.
What is the InChIKey of [2-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is FTNJQSASFSCVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-12-3-5(4-12)2-6(13)15-7(14)8(9,10)11/h5H,2-4H2,1H3.
What are the key properties of [2-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate?
[2-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 225.17 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylazetidin-3-yl)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155163075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).