3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine

C9H8F3NO — CID 154023698

IUPAC3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine
SMILES[2H]c1c(F)c([2H])c(OC2([2H])CNC2)c(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/i1D,2D,6D
InChIKeyGTBDBFIFWULFCC-AQIZJVGCSA-N
MW206.18 g/mol
LogP1.45
Rot. Bonds2

About 3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine

3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine (PubChem CID 154023698) has the molecular formula C9H8F3NO and a molecular weight of 206.18 g/mol. Its IUPAC name is 3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine.

Molecular Properties

Compound Name3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine
PubChem CID154023698
Molecular FormulaC9H8F3NO
Molecular Weight206.18 g/mol
Exact Mass206.07
IUPAC Name3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine
SMILES[2H]c1c(F)c([2H])c(OC2([2H])CNC2)c(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/i1D,2D,6D
InChIKeyGTBDBFIFWULFCC-AQIZJVGCSA-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 ≤ 500206.18
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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Related Compounds

3-deuterio-3-(4-deuterio-2,3,6-trifluorophenoxy)azetidine
CID 154023685
3-(2,3,5-trifluorophenoxy)azetidine
CID 134521245
2,2,4,4-tetradeuterio-3-(2,3,5-trifluorophenoxy)azetidine
CID 154023691
(3S)-3-(2,3-difluorophenoxy)pyrrolidine
CID 94987117
3-(2,3,4,5,6-pentafluorophenoxy)azetidine;hydrochloride
CID 134524404
2-(azetidin-3-yloxy)-5-fluoropyrimidine
CID 67958385
2,2,4,4-tetradeuterio-3-(2,3,5,6-tetrafluorophenoxy)azetidine
CID 154023673
(3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol
CID 114203459
3-(5-fluoro-2-methylphenoxy)azetidine
CID 84657893
3-(2-bromo-5-fluorophenoxy)azetidine;hydrochloride
CID 67300218
(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-ol
CID 67294277
2-(azetidin-3-yloxy)-6-fluoro-1,3-benzothiazole;hydrochloride
CID 142323036

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine?
The IUPAC name of 3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine (CID 154023698) is 3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine.
What is the SMILES notation for 3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine?
The canonical SMILES for 3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine is [2H]c1c(F)c([2H])c(OC2([2H])CNC2)c(F)c1F.
What is the InChIKey of 3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine?
The InChIKey is GTBDBFIFWULFCC-AQIZJVGCSA-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/i1D,2D,6D.
What are the key properties of 3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine?
3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine has a molecular weight of 206.18 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 3-deuterio-3-(2,4-dideuterio-3,5,6-trifluorophenoxy)azetidine is sourced from PubChem (CID 154023698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).