(3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate

C6H8F3NO3 — CID 57470867

IUPAC(3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate
SMILESCOC1CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C6H8F3NO3/c1-12-4-2-10(3-4)13-5(11)6(7,8)9/h4H,2-3H2,1H3
InChIKeyFMFZABIBNOMSON-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.34
Rot. Bonds2

About (3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate

(3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate (PubChem CID 57470867) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is (3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate
PubChem CID57470867
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name(3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate
SMILESCOC1CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C6H8F3NO3/c1-12-4-2-10(3-4)13-5(11)6(7,8)9/h4H,2-3H2,1H3
InChIKeyFMFZABIBNOMSON-UHFFFAOYSA-N
XLogP0.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate (CID 57470867) is (3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate is COC1CN(OC(=O)C(F)(F)F)C1.
What is the InChIKey of (3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is FMFZABIBNOMSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-12-4-2-10(3-4)13-5(11)6(7,8)9/h4H,2-3H2,1H3.
What are the key properties of (3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate?
(3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 199.13 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyazetidin-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57470867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).