(3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H20F3N — CID 126158898

About (3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126158898) has the molecular formula C21H20F3N and a molecular weight of 343.39 g/mol. Its IUPAC name is (3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126158898
• Molecular Formula: C21H20F3N
• Molecular Weight: 343.39 g/mol
• Exact Mass: 343.15
• IUPAC Name: (3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1ccc(C)c2c1N[C@H](c1ccccc1C(F)(F)F)[C@H]1CC=C[C@@H]21
• InChI: InChI=1S/C21H20F3N/c1-12-10-11-13(2)19-18(12)14-7-5-8-15(14)20(25-19)16-6-3-4-9-17(16)21(22,23)24/h3-7,9-11,14-15,20,25H,8H2,1-2H3/t14-,15+,20+/m1/s1
• InChIKey: KNMFIPDIGZBKAN-SIFCLUCFSA-N
• XLogP: 6.15
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	343.39
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126158898) is (3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc(C)c2c1N[C@H](c1ccccc1C(F)(F)F)[C@H]1CC=C[C@@H]21.

What is the InChIKey of (3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is KNMFIPDIGZBKAN-SIFCLUCFSA-N. The full InChI is InChI=1S/C21H20F3N/c1-12-10-11-13(2)19-18(12)14-7-5-8-15(14)20(25-19)16-6-3-4-9-17(16)21(22,23)24/h3-7,9-11,14-15,20,25H,8H2,1-2H3/t14-,15+,20+/m1/s1.

What are the key properties of (3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 343.39 g/mol, XLogP of 6.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126158898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).