4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H20F3NO — CID 10089842

IUPAC4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cccc(C2Nc3ccc(OC(F)(F)F)cc3C3C=CCC32)c1C
InChIInChI=1S/C21H20F3NO/c1-12-5-3-6-15(13(12)2)20-17-8-4-7-16(17)18-11-14(26-21(22,23)24)9-10-19(18)25-20/h3-7,9-11,16-17,20,25H,8H2,1-2H3
InChIKeyXISZLXHGNRTXGW-UHFFFAOYSA-N
MW359.39 g/mol
LogP6.03
Rot. Bonds2

About 4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 10089842) has the molecular formula C21H20F3NO and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID10089842
Molecular FormulaC21H20F3NO
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cccc(C2Nc3ccc(OC(F)(F)F)cc3C3C=CCC32)c1C
InChIInChI=1S/C21H20F3NO/c1-12-5-3-6-15(13(12)2)20-17-8-4-7-16(17)18-11-14(26-21(22,23)24)9-10-19(18)25-20/h3-7,9-11,16-17,20,25H,8H2,1-2H3
InChIKeyXISZLXHGNRTXGW-UHFFFAOYSA-N
XLogP6.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.39
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze 4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 10089842) is 4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cccc(C2Nc3ccc(OC(F)(F)F)cc3C3C=CCC32)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is XISZLXHGNRTXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO/c1-12-5-3-6-15(13(12)2)20-17-8-4-7-16(17)18-11-14(26-21(22,23)24)9-10-19(18)25-20/h3-7,9-11,16-17,20,25H,8H2,1-2H3.
What are the key properties of 4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 359.39 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 10089842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).