(3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H15F6N — CID 126171966

About (3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126171966) has the molecular formula C20H15F6N and a molecular weight of 383.34 g/mol. Its IUPAC name is (3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126171966
• Molecular Formula: C20H15F6N
• Molecular Weight: 383.34 g/mol
• Exact Mass: 383.11
• IUPAC Name: (3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1C(F)(F)F)N2
• InChI: InChI=1S/C20H15F6N/c21-19(22,23)11-8-9-17-15(10-11)12-5-3-6-13(12)18(27-17)14-4-1-2-7-16(14)20(24,25)26/h1-5,7-10,12-13,18,27H,6H2/t12-,13+,18+/m1/s1
• InChIKey: AXNJIZCMYMFGLM-VBHSOAQHSA-N
• XLogP: 6.55
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.34
LogP ≤ 5	6.55
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)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126171966) is (3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1C(F)(F)F)N2.

What is the InChIKey of (3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is AXNJIZCMYMFGLM-VBHSOAQHSA-N. The full InChI is InChI=1S/C20H15F6N/c21-19(22,23)11-8-9-17-15(10-11)12-5-3-6-13(12)18(27-17)14-4-1-2-7-16(14)20(24,25)26/h1-5,7-10,12-13,18,27H,6H2/t12-,13+,18+/m1/s1.

What are the key properties of (3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 383.34 g/mol, XLogP of 6.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126171966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).