1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one

C13H18F3NO — CID 171950166

IUPAC1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one
SMILESO=C(CCC(F)=C(F)F)C1CC2CCCC(C1)N2
InChIInChI=1S/C13H18F3NO/c14-11(13(15)16)4-5-12(18)8-6-9-2-1-3-10(7-8)17-9/h8-10,17H,1-7H2
InChIKeyOJMBZVSHDOWDQF-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.33
Rot. Bonds4

About 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one

1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one (PubChem CID 171950166) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one.

Molecular Properties

Compound Name1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one
PubChem CID171950166
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one
SMILESO=C(CCC(F)=C(F)F)C1CC2CCCC(C1)N2
InChIInChI=1S/C13H18F3NO/c14-11(13(15)16)4-5-12(18)8-6-9-2-1-3-10(7-8)17-9/h8-10,17H,1-7H2
InChIKeyOJMBZVSHDOWDQF-UHFFFAOYSA-N
XLogP3.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,3-Difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one
CID 114225550
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one
CID 171938023
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938073
1-(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938074
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-5-fluoropentan-1-one
CID 171938703
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-5,5,5-trifluoropentan-1-one
CID 171950141
1-(8-Azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one
CID 171950156
4,5,5-Trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one
CID 171950167
1-(9-Azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
CID 171937877
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-5-methylhexan-1-one
CID 171937901
1-(9-Azabicyclo[3.3.1]nonan-3-yl)heptan-1-one
CID 171937950
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-3-ethylpentan-1-one
CID 171937998

Frequently Asked Questions

What is the IUPAC name of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one?
The IUPAC name of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one (CID 171950166) is 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one.
What is the SMILES notation for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one?
The canonical SMILES for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one is O=C(CCC(F)=C(F)F)C1CC2CCCC(C1)N2.
What is the InChIKey of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one?
The InChIKey is OJMBZVSHDOWDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c14-11(13(15)16)4-5-12(18)8-6-9-2-1-3-10(7-8)17-9/h8-10,17H,1-7H2.
What are the key properties of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one?
1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one has a molecular weight of 261.29 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one is sourced from PubChem (CID 171950166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).