4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H18F3N — CID 58306279

IUPAC4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccc(C2Nc3c(cccc3C(F)(F)F)C3C=CCC32)cc1
InChIInChI=1S/C20H18F3N/c1-12-8-10-13(11-9-12)18-15-5-2-4-14(15)16-6-3-7-17(19(16)24-18)20(21,22)23/h2-4,6-11,14-15,18,24H,5H2,1H3
InChIKeyUACQIXPDFBOADR-UHFFFAOYSA-N
MW329.37 g/mol
LogP5.84
Rot. Bonds1

About 4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 58306279) has the molecular formula C20H18F3N and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID58306279
Molecular FormulaC20H18F3N
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccc(C2Nc3c(cccc3C(F)(F)F)C3C=CCC32)cc1
InChIInChI=1S/C20H18F3N/c1-12-8-10-13(11-9-12)18-15-5-2-4-14(15)16-6-3-7-17(19(16)24-18)20(21,22)23/h2-4,6-11,14-15,18,24H,5H2,1H3
InChIKeyUACQIXPDFBOADR-UHFFFAOYSA-N
XLogP5.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.37
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,9bR)-4-phenyl-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179776
(3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11839259
(3aR,4R,9bS)-4-(4-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11905381
methyl 4-[(3aS,4R,9bR)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7349583
(3aR,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171678
(3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171679
(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7083513
(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215672
4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4058205
(3aR,4R,9bR)-6-fluoro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6979376
(3aR,4R,9bR)-6-fluoro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 39373503
(3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144602

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 58306279) is 4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc(C2Nc3c(cccc3C(F)(F)F)C3C=CCC32)cc1.
What is the InChIKey of 4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is UACQIXPDFBOADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N/c1-12-8-10-13(11-9-12)18-15-5-2-4-14(15)16-6-3-7-17(19(16)24-18)20(21,22)23/h2-4,6-11,14-15,18,24H,5H2,1H3.
What are the key properties of 4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 329.37 g/mol, XLogP of 5.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 58306279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).