8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H15BrFN — CID 4053652

IUPAC8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccccc1C1Nc2ccc(Br)cc2C2C=CCC21
InChIInChI=1S/C18H15BrFN/c19-11-8-9-17-15(10-11)12-5-3-6-13(12)18(21-17)14-4-1-2-7-16(14)20/h1-5,7-10,12-13,18,21H,6H2
InChIKeyADLLQAZLWSMOCI-UHFFFAOYSA-N
MW344.23 g/mol
LogP5.41
Rot. Bonds1

About 8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 4053652) has the molecular formula C18H15BrFN and a molecular weight of 344.23 g/mol. Its IUPAC name is 8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID4053652
Molecular FormulaC18H15BrFN
Molecular Weight344.23 g/mol
Exact Mass343.04
IUPAC Name8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccccc1C1Nc2ccc(Br)cc2C2C=CCC21
InChIInChI=1S/C18H15BrFN/c19-11-8-9-17-15(10-11)12-5-3-6-13(12)18(21-17)14-4-1-2-7-16(14)20/h1-5,7-10,12-13,18,21H,6H2
InChIKeyADLLQAZLWSMOCI-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.23
LogP ≤ 55.41
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

6-Bromo-1,2,3,4-tetrahydroquinoline
CID 4715029
(3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline
CID 153287557
6-fluoro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3136818
(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7111440
6-Bromo-2-methyl-1,2,3,4-tetrahydroquinoline
CID 264808
6-Bromo-7-fluoro-1,2,3,4-tetrahydroquinoline
CID 47003547
8-fluoro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3110675
4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3136816
4-(4-Bromophenyl)-6-fluoro-3H,3AH,4H,5H,9BH-cyclopenta[C]quinoline
CID 4078151
(3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6559804
6-Bromo-8-methyl-1,2,3,4-tetrahydroquinoline
CID 16793316
6-Bromo-1,2,3,4-tetrahydro-4,4-dimethylquinoline
CID 10823932

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 4053652) is 8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1ccccc1C1Nc2ccc(Br)cc2C2C=CCC21.
What is the InChIKey of 8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is ADLLQAZLWSMOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN/c19-11-8-9-17-15(10-11)12-5-3-6-13(12)18(21-17)14-4-1-2-7-16(14)20/h1-5,7-10,12-13,18,21H,6H2.
What are the key properties of 8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 344.23 g/mol, XLogP of 5.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 4053652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).