2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone

C6H6F3NO2 — CID 15807714

IUPAC2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone
SMILESO=C(N1CC2OC2C1)C(F)(F)F
InChIInChI=1S/C6H6F3NO2/c7-6(8,9)5(11)10-1-3-4(2-10)12-3/h3-4H,1-2H2
InChIKeyRGGRKBLCFSQUSE-UHFFFAOYSA-N
MW181.11 g/mol
LogP0.16
Rot. Bonds

About 2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone

2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone (PubChem CID 15807714) has the molecular formula C6H6F3NO2 and a molecular weight of 181.11 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone
PubChem CID15807714
Molecular FormulaC6H6F3NO2
Molecular Weight181.11 g/mol
Exact Mass181.04
IUPAC Name2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone
SMILESO=C(N1CC2OC2C1)C(F)(F)F
InChIInChI=1S/C6H6F3NO2/c7-6(8,9)5(11)10-1-3-4(2-10)12-3/h3-4H,1-2H2
InChIKeyRGGRKBLCFSQUSE-UHFFFAOYSA-N
XLogP0.16
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone (CID 15807714) is 2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone is O=C(N1CC2OC2C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone?
The InChIKey is RGGRKBLCFSQUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO2/c7-6(8,9)5(11)10-1-3-4(2-10)12-3/h3-4H,1-2H2.
What are the key properties of 2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone?
2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone has a molecular weight of 181.11 g/mol, XLogP of 0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone is sourced from PubChem (CID 15807714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).