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

C20H18F3NO — CID 126179795

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

(3aS,4S,9bR)-8-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126179795) has the molecular formula C20H18F3NO and a molecular weight of 345.36 g/mol. Its IUPAC name is (3aS,4S,9bR)-8-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4S,9bR)-8-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126179795
• Molecular Formula: C20H18F3NO
• Molecular Weight: 345.36 g/mol
• Exact Mass: 345.13
• IUPAC Name: (3aS,4S,9bR)-8-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1C(F)(F)F)N2
• InChI: InChI=1S/C20H18F3NO/c1-25-12-9-10-18-16(11-12)13-6-4-7-14(13)19(24-18)15-5-2-3-8-17(15)20(21,22)23/h2-6,8-11,13-14,19,24H,7H2,1H3/t13-,14+,19+/m1/s1
• InChIKey: JFAGLZABTTXQKF-TYILLQQXSA-N
• XLogP: 5.54
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	345.36
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4S,9bR)-8-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126179795) is (3aS,4S,9bR)-8-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aS,4S,9bR)-8-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1C(F)(F)F)N2.

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

The InChIKey is JFAGLZABTTXQKF-TYILLQQXSA-N. The full InChI is InChI=1S/C20H18F3NO/c1-25-12-9-10-18-16(11-12)13-6-4-7-14(13)19(24-18)15-5-2-3-8-17(15)20(21,22)23/h2-6,8-11,13-14,19,24H,7H2,1H3/t13-,14+,19+/m1/s1.

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

(3aS,4S,9bR)-8-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 345.36 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9bR)-8-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126179795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).