1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone

C14H15F3N2O — CID 78426240

IUPAC1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCN2CCc3ccccc3C2C1)C(F)(F)F
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)13(20)19-8-7-18-6-5-10-3-1-2-4-11(10)12(18)9-19/h1-4,12H,5-9H2
InChIKeyLEXCADRFEAAGPJ-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.99
Rot. Bonds

About 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 78426240) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID78426240
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCN2CCc3ccccc3C2C1)C(F)(F)F
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)13(20)19-8-7-18-6-5-10-3-1-2-4-11(10)12(18)9-19/h1-4,12H,5-9H2
InChIKeyLEXCADRFEAAGPJ-UHFFFAOYSA-N
XLogP1.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 78426240) is 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone is O=C(N1CCN2CCc3ccccc3C2C1)C(F)(F)F.
What is the InChIKey of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is LEXCADRFEAAGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c15-14(16,17)13(20)19-8-7-18-6-5-10-3-1-2-4-11(10)12(18)9-19/h1-4,12H,5-9H2.
What are the key properties of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 284.28 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 78426240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).