4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H15BrF3NO — CID 3450121

IUPAC4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)Oc1ccc2c(c1)C1C=CCC1C(c1ccc(Br)cc1)N2
InChIInChI=1S/C19H15BrF3NO/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
InChIKeySRKNHXLBHAHSOC-UHFFFAOYSA-N
MW410.23 g/mol
LogP6.17
Rot. Bonds2

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

4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 3450121) has the molecular formula C19H15BrF3NO and a molecular weight of 410.23 g/mol. Its IUPAC name is 4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID3450121
Molecular FormulaC19H15BrF3NO
Molecular Weight410.23 g/mol
Exact Mass409.03
IUPAC Name4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)Oc1ccc2c(c1)C1C=CCC1C(c1ccc(Br)cc1)N2
InChIInChI=1S/C19H15BrF3NO/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
InChIKeySRKNHXLBHAHSOC-UHFFFAOYSA-N
XLogP6.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.23
LogP ≤ 56.17
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 3450121) is 4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is FC(F)(F)Oc1ccc2c(c1)C1C=CCC1C(c1ccc(Br)cc1)N2.
What is the InChIKey of 4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is SRKNHXLBHAHSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3NO/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.
What are the key properties of 4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 410.23 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 3450121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).