fluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate

C6H8F3NO3 — CID 146316922

IUPACfluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate
SMILESCC1(O)CN(C(F)(F)C(=O)OF)C1
InChIInChI=1S/C6H8F3NO3/c1-5(12)2-10(3-5)6(7,8)4(11)13-9/h12H,2-3H2,1H3
InChIKeyATRZZLBESMYEQR-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.07
Rot. Bonds2

About fluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate

fluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate (PubChem CID 146316922) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is fluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate.

Molecular Properties

Compound Namefluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate
PubChem CID146316922
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Namefluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate
SMILESCC1(O)CN(C(F)(F)C(=O)OF)C1
InChIInChI=1S/C6H8F3NO3/c1-5(12)2-10(3-5)6(7,8)4(11)13-9/h12H,2-3H2,1H3
InChIKeyATRZZLBESMYEQR-UHFFFAOYSA-N
XLogP0.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate?
The IUPAC name of fluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate (CID 146316922) is fluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate.
What is the SMILES notation for fluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate?
The canonical SMILES for fluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate is CC1(O)CN(C(F)(F)C(=O)OF)C1.
What is the InChIKey of fluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate?
The InChIKey is ATRZZLBESMYEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-5(12)2-10(3-5)6(7,8)4(11)13-9/h12H,2-3H2,1H3.
What are the key properties of fluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate?
fluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate has a molecular weight of 199.13 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2,2-difluoro-2-(3-hydroxy-3-methylazetidin-1-yl)acetate is sourced from PubChem (CID 146316922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).