(3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H16F3N — CID 126167495

IUPAC(3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1ccccc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@H]21
InChIInChI=1S/C19H16F3N/c20-19(21,22)16-10-3-1-7-15(16)18-14-9-5-8-12(14)13-6-2-4-11-17(13)23-18/h1-8,10-12,14,18,23H,9H2/t12-,14+,18+/m0/s1
InChIKeyZLGXOPHOZZMESM-WPKBUWHJSA-N
MW315.34 g/mol
LogP5.53
Rot. Bonds1

About (3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126167495) has the molecular formula C19H16F3N and a molecular weight of 315.34 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126167495
Molecular FormulaC19H16F3N
Molecular Weight315.34 g/mol
Exact Mass315.12
IUPAC Name(3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1ccccc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@H]21
InChIInChI=1S/C19H16F3N/c20-19(21,22)16-10-3-1-7-15(16)18-14-9-5-8-12(14)13-6-2-4-11-17(13)23-18/h1-8,10-12,14,18,23H,9H2/t12-,14+,18+/m0/s1
InChIKeyZLGXOPHOZZMESM-WPKBUWHJSA-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,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

(3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157371
(3aR,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171968
(3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171966
(3aS,4S,9bR)-8-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179795
(3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 1270201
(3aR,4R,9bR)-6-fluoro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6979376
(4R)-6,9-dichloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 132799909
(3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126158898
(3aS,4S,9bS)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7029978
(3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538386
(3aS,4S,9bR)-4-phenyl-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179776
8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 4230324

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126167495) is (3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is FC(F)(F)c1ccccc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@H]21.
What is the InChIKey of (3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is ZLGXOPHOZZMESM-WPKBUWHJSA-N. The full InChI is InChI=1S/C19H16F3N/c20-19(21,22)16-10-3-1-7-15(16)18-14-9-5-8-12(14)13-6-2-4-11-17(13)23-18/h1-8,10-12,14,18,23H,9H2/t12-,14+,18+/m0/s1.
What are the key properties of (3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-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,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126167495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).