1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one

C13H18F3NO — CID 129269332

IUPAC1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one
SMILESCCC1=CC2CCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-2-9-7-10-3-4-11(8-9)17(10)12(18)5-6-13(14,15)16/h7,10-11H,2-6,8H2,1H3
InChIKeyXKRIOFREEADRMC-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.43
Rot. Bonds3

About 1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one

1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 129269332) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one
PubChem CID129269332
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one
SMILESCCC1=CC2CCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-2-9-7-10-3-4-11(8-9)17(10)12(18)5-6-13(14,15)16/h7,10-11H,2-6,8H2,1H3
InChIKeyXKRIOFREEADRMC-UHFFFAOYSA-N
XLogP3.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one (CID 129269332) is 1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one is CCC1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.
What is the InChIKey of 1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is XKRIOFREEADRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-2-9-7-10-3-4-11(8-9)17(10)12(18)5-6-13(14,15)16/h7,10-11H,2-6,8H2,1H3.
What are the key properties of 1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one?
1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 261.29 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 129269332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).