(3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate

C7H6F3NO3 — CID 157026188

IUPAC(3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate
SMILESC#CC1(O)CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C7H6F3NO3/c1-2-6(13)3-11(4-6)14-5(12)7(8,9)10/h1,13H,3-4H2
InChIKeyMTFMTODTJAQNOW-UHFFFAOYSA-N
MW209.12 g/mol
LogP-0.31
Rot. Bonds1

About (3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate

(3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate (PubChem CID 157026188) has the molecular formula C7H6F3NO3 and a molecular weight of 209.12 g/mol. Its IUPAC name is (3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate
PubChem CID157026188
Molecular FormulaC7H6F3NO3
Molecular Weight209.12 g/mol
Exact Mass209.03
IUPAC Name(3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate
SMILESC#CC1(O)CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C7H6F3NO3/c1-2-6(13)3-11(4-6)14-5(12)7(8,9)10/h1,13H,3-4H2
InChIKeyMTFMTODTJAQNOW-UHFFFAOYSA-N
XLogP-0.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.12
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate (CID 157026188) is (3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate is C#CC1(O)CN(OC(=O)C(F)(F)F)C1.
What is the InChIKey of (3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is MTFMTODTJAQNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO3/c1-2-6(13)3-11(4-6)14-5(12)7(8,9)10/h1,13H,3-4H2.
What are the key properties of (3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate?
(3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 209.12 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynyl-3-hydroxyazetidin-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 157026188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).