2,2,2-trifluoro-1-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone

C9H10F3NO2 — CID 45080692

IUPAC2,2,2-trifluoro-1-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone
SMILESO=C(N1CCC2C=CC(C1)O2)C(F)(F)F
InChIInChI=1S/C9H10F3NO2/c10-9(11,12)8(14)13-4-3-6-1-2-7(5-13)15-6/h1-2,6-7H,3-5H2
InChIKeyHYCKVLSIDCSTNL-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.10
Rot. Bonds

About 2,2,2-trifluoro-1-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone

2,2,2-trifluoro-1-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone (PubChem CID 45080692) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone
PubChem CID45080692
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name2,2,2-trifluoro-1-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone
SMILESO=C(N1CCC2C=CC(C1)O2)C(F)(F)F
InChIInChI=1S/C9H10F3NO2/c10-9(11,12)8(14)13-4-3-6-1-2-7(5-13)15-6/h1-2,6-7H,3-5H2
InChIKeyHYCKVLSIDCSTNL-UHFFFAOYSA-N
XLogP1.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone (CID 45080692) is 2,2,2-trifluoro-1-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone is O=C(N1CCC2C=CC(C1)O2)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone?
The InChIKey is HYCKVLSIDCSTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c10-9(11,12)8(14)13-4-3-6-1-2-7(5-13)15-6/h1-2,6-7H,3-5H2.
What are the key properties of 2,2,2-trifluoro-1-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone?
2,2,2-trifluoro-1-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone has a molecular weight of 221.18 g/mol, XLogP of 1.10, 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-(9-oxa-3-azabicyclo[4.2.1]non-7-en-3-yl)ethanone is sourced from PubChem (CID 45080692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).