1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one

C11H14F3NO — CID 171938063

IUPAC1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CC2CCC(C1)N2)C(F)(F)F
InChIInChI=1S/C11H14F3NO/c1-6(11(12,13)14)10(16)7-4-8-2-3-9(5-7)15-8/h7-9,15H,1-5H2
InChIKeyIMALPVRUKNZUQD-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.20
Rot. Bonds2

About 1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one

1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 171938063) has the molecular formula C11H14F3NO and a molecular weight of 233.23 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID171938063
Molecular FormulaC11H14F3NO
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC Name1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CC2CCC(C1)N2)C(F)(F)F
InChIInChI=1S/C11H14F3NO/c1-6(11(12,13)14)10(16)7-4-8-2-3-9(5-7)15-8/h7-9,15H,1-5H2
InChIKeyIMALPVRUKNZUQD-UHFFFAOYSA-N
XLogP2.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.20
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-Methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938064
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938073
1-(8-Azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-1-one
CID 171950132
1-(8-Azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one
CID 171950156
1-(8-Azabicyclo[3.2.1]octan-3-yl)but-3-en-2-one
CID 116588306
1-(8-Azabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-2-one
CID 116588307
1-{8-Azabicyclo[3.2.1]octan-3-yl}-2-methylprop-2-en-1-one
CID 164654336
1-{8-Azabicyclo[3.2.1]octan-3-yl}but-3-en-1-one
CID 164654341
1-(8-Azabicyclo[3.2.1]octan-3-yl)hept-6-en-1-one
CID 171937867
1-(8-Azabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one
CID 171938233
1-(8-Azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
CID 171938400
1-(8-Azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one
CID 171938644

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one (CID 171938063) is 1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)C1CC2CCC(C1)N2)C(F)(F)F.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is IMALPVRUKNZUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO/c1-6(11(12,13)14)10(16)7-4-8-2-3-9(5-7)15-8/h7-9,15H,1-5H2.
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 233.23 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 171938063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).