(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;acetyl 2,2,2-trifluoroacetate

C32H38F6N4O6 — CID 158594941

About (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;acetyl 2,2,2-trifluoroacetate

(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;acetyl 2,2,2-trifluoroacetate (PubChem CID 158594941) has the molecular formula C32H38F6N4O6 and a molecular weight of 688.67 g/mol. Its IUPAC name is (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;acetyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;acetyl 2,2,2-trifluoroacetate
• PubChem CID: 158594941
• Molecular Formula: C32H38F6N4O6
• Molecular Weight: 688.67 g/mol
• Exact Mass: 688.27
• IUPAC Name: (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;acetyl 2,2,2-trifluoroacetate
• SMILES: CC(=O)OC(=O)C(F)(F)F.CC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(C(=O)C(F)(F)F)CC[C@H]12.CC1(C)C(=O)C(C#N)=C[C@@]2(C)CNCC[C@H]12
• InChI: InChI=1S/C15H17F3N2O2.C13H18N2O.C4H3F3O3/c1-13(2)10-4-5-20(12(22)15(16,17)18)8-14(10,3)6-9(7-19)11(13)21;1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16;1-2(8)10-3(9)4(5,6)7/h6,10H,4-5,8H2,1-3H3;6,10,15H,4-5,8H2,1-3H3;1H3/t10-,14+;10-,13+;/m11./s1
• InChIKey: HUXHWODGFKJFRJ-PEGRKFTKSA-N
• XLogP: 4.76
• TPSA: 157.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;acetyl 2,2,2-trifluoroacetate?

The IUPAC name of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;acetyl 2,2,2-trifluoroacetate (CID 158594941) is (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;acetyl 2,2,2-trifluoroacetate.

What is the SMILES notation for (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;acetyl 2,2,2-trifluoroacetate?

The canonical SMILES for (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;acetyl 2,2,2-trifluoroacetate is CC(=O)OC(=O)C(F)(F)F.CC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(C(=O)C(F)(F)F)CC[C@H]12.CC1(C)C(=O)C(C#N)=C[C@@]2(C)CNCC[C@H]12.

What is the InChIKey of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;acetyl 2,2,2-trifluoroacetate?

The InChIKey is HUXHWODGFKJFRJ-PEGRKFTKSA-N. The full InChI is InChI=1S/C15H17F3N2O2.C13H18N2O.C4H3F3O3/c1-13(2)10-4-5-20(12(22)15(16,17)18)8-14(10,3)6-9(7-19)11(13)21;1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16;1-2(8)10-3(9)4(5,6)7/h6,10H,4-5,8H2,1-3H3;6,10,15H,4-5,8H2,1-3H3;1H3/t10-,14+;10-,13+;/m11./s1.

What are the key properties of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;acetyl 2,2,2-trifluoroacetate?

(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;acetyl 2,2,2-trifluoroacetate has a molecular weight of 688.67 g/mol, XLogP of 4.76, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;acetyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 158594941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).