(3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H15F4NO — CID 6975645

IUPAC(3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccc([C@@H]2Nc3ccc(OC(F)(F)F)cc3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C19H15F4NO/c20-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(25-19(21,22)23)8-9-17(16)24-18/h1-2,4-10,14-15,18,24H,3H2/t14-,15-,18-/m0/s1
InChIKeyBCFPQQDDNLGFIC-MPGHIAIKSA-N
MW349.33 g/mol
LogP5.55
Rot. Bonds2

About (3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 6975645) has the molecular formula C19H15F4NO and a molecular weight of 349.33 g/mol. Its IUPAC name is (3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID6975645
Molecular FormulaC19H15F4NO
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name(3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccc([C@@H]2Nc3ccc(OC(F)(F)F)cc3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C19H15F4NO/c20-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(25-19(21,22)23)8-9-17(16)24-18/h1-2,4-10,14-15,18,24H,3H2/t14-,15-,18-/m0/s1
InChIKeyBCFPQQDDNLGFIC-MPGHIAIKSA-N
XLogP5.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.33
LogP ≤ 55.55
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'}

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Related Compounds

(3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7092861
4-(4-fluorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4188513
8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243885
4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol
CID 124674077
(3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173673
(3aR,4R,9bS)-4-(4-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11880302
4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 3110677
4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 10404814
(3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7200351
(3aS,4S,9bR)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11861403
8-fluoro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239967
(3aS,4S,9bR)-8-fluoro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 707346

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 6975645) is (3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1ccc([C@@H]2Nc3ccc(OC(F)(F)F)cc3[C@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of (3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is BCFPQQDDNLGFIC-MPGHIAIKSA-N. The full InChI is InChI=1S/C19H15F4NO/c20-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(25-19(21,22)23)8-9-17(16)24-18/h1-2,4-10,14-15,18,24H,3H2/t14-,15-,18-/m0/s1.
What are the key properties of (3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 349.33 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 6975645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).