(3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H15F3N2O3 — CID 7092861

About (3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7092861) has the molecular formula C19H15F3N2O3 and a molecular weight of 376.33 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 7092861
• Molecular Formula: C19H15F3N2O3
• Molecular Weight: 376.33 g/mol
• Exact Mass: 376.10
• IUPAC Name: (3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(OC(F)(F)F)cc3[C@@H]3C=CC[C@H]32)cc1
• InChI: InChI=1S/C19H15F3N2O3/c20-19(21,22)27-13-8-9-17-16(10-13)14-2-1-3-15(14)18(23-17)11-4-6-12(7-5-11)24(25)26/h1-2,4-10,14-15,18,23H,3H2/t14-,15-,18+/m1/s1
• InChIKey: FQCUSEMHJCASRV-RKVPGOIHSA-N
• XLogP: 5.32
• TPSA: 64.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.33
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7092861) is (3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(OC(F)(F)F)cc3[C@@H]3C=CC[C@H]32)cc1.

What is the InChIKey of (3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is FQCUSEMHJCASRV-RKVPGOIHSA-N. The full InChI is InChI=1S/C19H15F3N2O3/c20-19(21,22)27-13-8-9-17-16(10-13)14-2-1-3-15(14)18(23-17)11-4-6-12(7-5-11)24(25)26/h1-2,4-10,14-15,18,23H,3H2/t14-,15-,18+/m1/s1.

What are the key properties of (3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 376.33 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7092861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).