(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline

C29H40F3N — CID 67743855

About (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline

(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline (PubChem CID 67743855) has the molecular formula C29H40F3N and a molecular weight of 459.64 g/mol. Its IUPAC name is (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline.

Molecular Properties

• Compound Name: (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline
• PubChem CID: 67743855
• Molecular Formula: C29H40F3N
• Molecular Weight: 459.64 g/mol
• Exact Mass: 459.31
• IUPAC Name: (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline
• SMILES: CC(CC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NCC=C[C@]4(C)[C@H]3CC[C@]12C)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C29H40F3N/c1-26-17-15-24-22(11-13-25-27(24,2)16-7-19-33-25)23(26)12-10-20(26)14-18-28(3,29(30,31)32)21-8-5-4-6-9-21/h4-9,16,20,22-25,33H,10-15,17-19H2,1-3H3/t20-,22+,23+,24+,25-,26-,27-,28?/m1/s1
• InChIKey: FFTRNTFNLAMOJM-DNXBVNJGSA-N
• XLogP: 7.67
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.64
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline?

The IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline (CID 67743855) is (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline.

What is the SMILES notation for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline?

The canonical SMILES for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline is CC(CC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NCC=C[C@]4(C)[C@H]3CC[C@]12C)(c1ccccc1)C(F)(F)F.

What is the InChIKey of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline?

The InChIKey is FFTRNTFNLAMOJM-DNXBVNJGSA-N. The full InChI is InChI=1S/C29H40F3N/c1-26-17-15-24-22(11-13-25-27(24,2)16-7-19-33-25)23(26)12-10-20(26)14-18-28(3,29(30,31)32)21-8-5-4-6-9-21/h4-9,16,20,22-25,33H,10-15,17-19H2,1-3H3/t20-,22+,23+,24+,25-,26-,27-,28?/m1/s1.

What are the key properties of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline?

(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline has a molecular weight of 459.64 g/mol, XLogP of 7.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)-2,3,3a,3b,4,5,5a,6,7,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline is sourced from PubChem (CID 67743855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).