(3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H16F3N — CID 11983218

IUPAC(3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C19H16F3N/c20-19(21,22)13-9-10-17-16(11-13)14-7-4-8-15(14)18(23-17)12-5-2-1-3-6-12/h1-7,9-11,14-15,18,23H,8H2/t14-,15+,18+/m0/s1
InChIKeyYROTUSFYXHPANM-HDMKZQKVSA-N
MW315.34 g/mol
LogP5.53
Rot. Bonds1

About (3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 11983218) has the molecular formula C19H16F3N and a molecular weight of 315.34 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID11983218
Molecular FormulaC19H16F3N
Molecular Weight315.34 g/mol
Exact Mass315.12
IUPAC Name(3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C19H16F3N/c20-19(21,22)13-9-10-17-16(11-13)14-7-4-8-15(14)18(23-17)12-5-2-1-3-6-12/h1-7,9-11,14-15,18,23H,8H2/t14-,15+,18+/m0/s1
InChIKeyYROTUSFYXHPANM-HDMKZQKVSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.34
LogP ≤ 55.53
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'}

Analyze (3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

6-Methyl-1,2,3,4-tetrahydroquinoline
CID 66678
1,2,3,4-Tetrahydro-4-methylquinoline
CID 86854
4-(2-fluorophenyl)-3a,4,5,11c-tetrahydro-3H-benzo[f]cyclopenta[c]quinoline
CID 3946411
4-(4-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2858659
6-(3,5-Difluorophenyl)-2,2,4-trimethyl-1,2-dihydroquinoline
CID 10613134
6-(3-Fluorophenyl)-2,2,4-trimethyl-1,2-dihydroquinoline
CID 10825740
trans-8-Fluoro-5-(p-fluorophenyl)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 13014387
(3aS,9bS)-3a,8-dimethyl-5-(4-methylphenyl)-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline
CID 153287567
6-fluoro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3136818
4-Phenyl-1,2,3,4-tetrahydroquinoline
CID 12209396
6-(Trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 12647571
(4aS,9bS)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 44299476

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 11983218) is (3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is FC(F)(F)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2.
What is the InChIKey of (3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is YROTUSFYXHPANM-HDMKZQKVSA-N. The full InChI is InChI=1S/C19H16F3N/c20-19(21,22)13-9-10-17-16(11-13)14-7-4-8-15(14)18(23-17)12-5-2-1-3-6-12/h1-7,9-11,14-15,18,23H,8H2/t14-,15+,18+/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 315.34 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 11983218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).