(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride

C46H62ClF9N6O3 — CID 159222226

About (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride

(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride (PubChem CID 159222226) has the molecular formula C46H62ClF9N6O3 and a molecular weight of 953.48 g/mol. Its IUPAC name is (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride.

Molecular Properties

• Compound Name: (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride
• PubChem CID: 159222226
• Molecular Formula: C46H62ClF9N6O3
• Molecular Weight: 953.48 g/mol
• Exact Mass: 952.44
• IUPAC Name: (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride
• SMILES: CC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(CC(F)(F)F)CC[C@H]12.CC1(C)C(=O)C(C#N)=C[C@]2(C)CN(CC(F)(F)F)CC[C@@H]12.CCC(F)(F)F.Cl.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/2C15H19F3N2O.C13H18N2O.C3H5F3.ClH/c2*1-13(2)11-4-5-20(9-15(16,17)18)8-14(11,3)6-10(7-19)12(13)21;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;1-2-3(4,5)6;/h2*6,11H,4-5,8-9H2,1-3H3;7,10,15H,5-6,8H2,1-3H3;2H2,1H3;1H/t2*11-,14+;10-,13+;;/m100../s1
• InChIKey: AKGXNBTVSOSIBT-AHZVIKDXSA-N
• XLogP: 10.27
• TPSA: 121.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.48
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride?

The IUPAC name of (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride (CID 159222226) is (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride.

What is the SMILES notation for (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride?

The canonical SMILES for (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride is CC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(CC(F)(F)F)CC[C@H]12.CC1(C)C(=O)C(C#N)=C[C@]2(C)CN(CC(F)(F)F)CC[C@@H]12.CCC(F)(F)F.Cl.[C-]#[N+]C1=C[C@]2(C)CNCC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride?

The InChIKey is AKGXNBTVSOSIBT-AHZVIKDXSA-N. The full InChI is InChI=1S/2C15H19F3N2O.C13H18N2O.C3H5F3.ClH/c2*1-13(2)11-4-5-20(9-15(16,17)18)8-14(11,3)6-10(7-19)12(13)21;1-12(2)10-5-6-15-8-13(10,3)7-9(14-4)11(12)16;1-2-3(4,5)6;/h2*6,11H,4-5,8-9H2,1-3H3;7,10,15H,5-6,8H2,1-3H3;2H2,1H3;1H/t2*11-,14+;10-,13+;;/m100../s1.

What are the key properties of (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride?

(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride has a molecular weight of 953.48 g/mol, XLogP of 10.27, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;1,1,1-trifluoropropane;hydrochloride is sourced from PubChem (CID 159222226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).