2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine

C9H8F3NO — CID 154023691

IUPAC2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine
SMILES[2H]C1([2H])NC([2H])([2H])C1Oc1cc(F)cc(F)c1F
InChIInChI=1S/C9H8F3NO/c10-5-1-7(11)9(12)8(2-5)14-6-3-13-4-6/h1-2,6,13H,3-4H2/i3D2,4D2
InChIKeyGTBDBFIFWULFCC-KHORGVISSA-N
MW207.19 g/mol
LogP1.45
Rot. Bonds2

About 2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine

2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine (PubChem CID 154023691) has the molecular formula C9H8F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine.

Molecular Properties

Compound Name2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine
PubChem CID154023691
Molecular FormulaC9H8F3NO
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Name2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine
SMILES[2H]C1([2H])NC([2H])([2H])C1Oc1cc(F)cc(F)c1F
InChIInChI=1S/C9H8F3NO/c10-5-1-7(11)9(12)8(2-5)14-6-3-13-4-6/h1-2,6,13H,3-4H2/i3D2,4D2
InChIKeyGTBDBFIFWULFCC-KHORGVISSA-N
XLogP1.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine?
The IUPAC name of 2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine (CID 154023691) is 2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine.
What is the SMILES notation for 2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine?
The canonical SMILES for 2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine is [2H]C1([2H])NC([2H])([2H])C1Oc1cc(F)cc(F)c1F.
What is the InChIKey of 2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine?
The InChIKey is GTBDBFIFWULFCC-KHORGVISSA-N. The full InChI is InChI=1S/C9H8F3NO/c10-5-1-7(11)9(12)8(2-5)14-6-3-13-4-6/h1-2,6,13H,3-4H2/i3D2,4D2.
What are the key properties of 2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine?
2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine has a molecular weight of 207.19 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine is sourced from PubChem (CID 154023691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).