4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol

C19H15ClF3NO2 — CID 124674077

About 4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol

4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol (PubChem CID 124674077) has the molecular formula C19H15ClF3NO2 and a molecular weight of 381.78 g/mol. Its IUPAC name is 4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol.

Molecular Properties

• Compound Name: 4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol
• PubChem CID: 124674077
• Molecular Formula: C19H15ClF3NO2
• Molecular Weight: 381.78 g/mol
• Exact Mass: 381.07
• IUPAC Name: 4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol
• SMILES: Oc1ccc([C@@H]2Nc3ccc(OC(F)(F)F)cc3[C@H]3C=CC[C@@H]32)c(Cl)c1
• InChI: InChI=1S/C19H15ClF3NO2/c20-16-8-10(25)4-6-14(16)18-13-3-1-2-12(13)15-9-11(26-19(21,22)23)5-7-17(15)24-18/h1-2,4-9,12-13,18,24-25H,3H2/t12-,13-,18+/m0/s1
• InChIKey: RRAIWZOTEWYJKL-ZJNRKIDTSA-N
• XLogP: 5.77
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.78
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol?

The IUPAC name of 4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol (CID 124674077) is 4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol.

What is the SMILES notation for 4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol?

The canonical SMILES for 4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol is Oc1ccc([C@@H]2Nc3ccc(OC(F)(F)F)cc3[C@H]3C=CC[C@@H]32)c(Cl)c1.

What is the InChIKey of 4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol?

The InChIKey is RRAIWZOTEWYJKL-ZJNRKIDTSA-N. The full InChI is InChI=1S/C19H15ClF3NO2/c20-16-8-10(25)4-6-14(16)18-13-3-1-2-12(13)15-9-11(26-19(21,22)23)5-7-17(15)24-18/h1-2,4-9,12-13,18,24-25H,3H2/t12-,13-,18+/m0/s1.

What are the key properties of 4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol?

4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol has a molecular weight of 381.78 g/mol, XLogP of 5.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol is sourced from PubChem (CID 124674077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).