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

C12H16F3NO — CID 171938073

IUPAC1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CC2CCCC(C1)N2)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-7(12(13,14)15)11(17)8-5-9-3-2-4-10(6-8)16-9/h8-10,16H,1-6H2
InChIKeyUTOLVRVVZZUFDU-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.59
Rot. Bonds2

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

1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 171938073) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID171938073
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CC2CCCC(C1)N2)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-7(12(13,14)15)11(17)8-5-9-3-2-4-10(6-8)16-9/h8-10,16H,1-6H2
InChIKeyUTOLVRVVZZUFDU-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(8-Azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938063
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)-5,5,5-trifluoropentan-1-one
CID 171950141
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one
CID 171950166
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)-2-trimethylsilylprop-2-en-1-one
CID 171938048
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-3-methylbut-3-en-1-one
CID 171938242
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-2-methylbut-2-en-1-one
CID 171938267
1-(9-Azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one
CID 171938408
1-(9-Azabicyclo[3.3.1]nonan-3-yl)hex-5-en-1-one
CID 171938653
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-2,3-dimethylbut-2-en-1-one
CID 171938678

Frequently Asked Questions

What is the IUPAC name of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one (CID 171938073) is 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)C1CC2CCCC(C1)N2)C(F)(F)F.
What is the InChIKey of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is UTOLVRVVZZUFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-7(12(13,14)15)11(17)8-5-9-3-2-4-10(6-8)16-9/h8-10,16H,1-6H2.
What are the key properties of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 247.26 g/mol, XLogP of 2.59, 2 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)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 171938073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).