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

C19H15F3N2O3 — CID 2886475

IUPAC4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1ccc(C2Nc3ccc(OC(F)(F)F)cc3C3C=CCC32)cc1
InChIInChI=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
InChIKeyFQCUSEMHJCASRV-UHFFFAOYSA-N
MW376.33 g/mol
LogP5.32
Rot. Bonds3

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

4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2886475) has the molecular formula C19H15F3N2O3 and a molecular weight of 376.33 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID2886475
Molecular FormulaC19H15F3N2O3
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Name4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1ccc(C2Nc3ccc(OC(F)(F)F)cc3C3C=CCC32)cc1
InChIInChI=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
InChIKeyFQCUSEMHJCASRV-UHFFFAOYSA-N
XLogP5.32
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.33
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2886475) is 4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc(C2Nc3ccc(OC(F)(F)F)cc3C3C=CCC32)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is FQCUSEMHJCASRV-UHFFFAOYSA-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.
What are the key properties of 4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
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 4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2886475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).