1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C8H12F3NO3 — CID 63105882

IUPAC1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CC(O)C1
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)5-15-2-1-7(14)12-3-6(13)4-12/h6,13H,1-5H2
InChIKeySYGYASBLRNXPER-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.16
Rot. Bonds4

About 1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 63105882) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID63105882
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CC(O)C1
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)5-15-2-1-7(14)12-3-6(13)4-12/h6,13H,1-5H2
InChIKeySYGYASBLRNXPER-UHFFFAOYSA-N
XLogP0.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 63105882) is 1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)N1CC(O)C1.
What is the InChIKey of 1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is SYGYASBLRNXPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c9-8(10,11)5-15-2-1-7(14)12-3-6(13)4-12/h6,13H,1-5H2.
What are the key properties of 1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 227.18 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyazetidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 63105882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).