(3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H15F4N — CID 126171679

IUPAC(3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1cccc([C@@H]2Nc3c(cccc3C(F)(F)F)[C@@H]3C=CC[C@@H]32)c1
InChIInChI=1S/C19H15F4N/c20-12-5-1-4-11(10-12)17-14-7-2-6-13(14)15-8-3-9-16(18(15)24-17)19(21,22)23/h1-6,8-10,13-14,17,24H,7H2/t13-,14+,17+/m1/s1
InChIKeyXTSMZNZYPVJSOT-KEYYUXOJSA-N
MW333.33 g/mol
LogP5.67
Rot. Bonds1

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

(3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126171679) has the molecular formula C19H15F4N and a molecular weight of 333.33 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126171679
Molecular FormulaC19H15F4N
Molecular Weight333.33 g/mol
Exact Mass333.11
IUPAC Name(3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1cccc([C@@H]2Nc3c(cccc3C(F)(F)F)[C@@H]3C=CC[C@@H]32)c1
InChIInChI=1S/C19H15F4N/c20-12-5-1-4-11(10-12)17-14-7-2-6-13(14)15-8-3-9-16(18(15)24-17)19(21,22)23/h1-6,8-10,13-14,17,24H,7H2/t13-,14+,17+/m1/s1
InChIKeyXTSMZNZYPVJSOT-KEYYUXOJSA-N
XLogP5.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.33
LogP ≤ 55.67
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

(3aR,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171678
(3aS,4S,9bR)-4-phenyl-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179776
4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 58306279
(3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164187
(3aS,4S,9bS)-6,8-difluoro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896350
(11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 126159831
(3aR,4R,9bS)-4-(4-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11905381
(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7083513
(3aR,4R,9bR)-6-fluoro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6979376
(3aS,4R,9bS)-8-fluoro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124639623
methyl 4-[(3aS,4R,9bR)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7349583
(3aS,4S,9bR)-8-chloro-4-(3-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159579

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126171679) is (3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1cccc([C@@H]2Nc3c(cccc3C(F)(F)F)[C@@H]3C=CC[C@@H]32)c1.
What is the InChIKey of (3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is XTSMZNZYPVJSOT-KEYYUXOJSA-N. The full InChI is InChI=1S/C19H15F4N/c20-12-5-1-4-11(10-12)17-14-7-2-6-13(14)15-8-3-9-16(18(15)24-17)19(21,22)23/h1-6,8-10,13-14,17,24H,7H2/t13-,14+,17+/m1/s1.
What are the key properties of (3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 333.33 g/mol, XLogP of 5.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126171679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).