1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one

C11H14F3NO2 — CID 171938082

IUPAC1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CC2COCC(C1)N2)C(F)(F)F
InChIInChI=1S/C11H14F3NO2/c1-6(11(12,13)14)10(16)7-2-8-4-17-5-9(3-7)15-8/h7-9,15H,1-5H2
InChIKeyBVFFUPGLEBHVQY-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.44
Rot. Bonds2

About 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one

1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 171938082) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID171938082
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CC2COCC(C1)N2)C(F)(F)F
InChIInChI=1S/C11H14F3NO2/c1-6(11(12,13)14)10(16)7-2-8-4-17-5-9(3-7)15-8/h7-9,15H,1-5H2
InChIKeyBVFFUPGLEBHVQY-UHFFFAOYSA-N
XLogP1.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one (CID 171938082) is 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)C1CC2COCC(C1)N2)C(F)(F)F.
What is the InChIKey of 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is BVFFUPGLEBHVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-6(11(12,13)14)10(16)7-2-8-4-17-5-9(3-7)15-8/h7-9,15H,1-5H2.
What are the key properties of 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 249.23 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 171938082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).