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

C20H17BrF3NO — CID 3666639

IUPAC4-(5-bromo-2-methoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Br)cc1C1Nc2ccc(C(F)(F)F)cc2C2C=CCC21
InChIInChI=1S/C20H17BrF3NO/c1-26-18-8-6-12(21)10-16(18)19-14-4-2-3-13(14)15-9-11(20(22,23)24)5-7-17(15)25-19/h2-3,5-10,13-14,19,25H,4H2,1H3
InChIKeyBDNLEIWCPBBREO-UHFFFAOYSA-N
MW424.26 g/mol
LogP6.30
Rot. Bonds2

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

4-(5-bromo-2-methoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 3666639) has the molecular formula C20H17BrF3NO and a molecular weight of 424.26 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID3666639
Molecular FormulaC20H17BrF3NO
Molecular Weight424.26 g/mol
Exact Mass423.04
IUPAC Name4-(5-bromo-2-methoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Br)cc1C1Nc2ccc(C(F)(F)F)cc2C2C=CCC21
InChIInChI=1S/C20H17BrF3NO/c1-26-18-8-6-12(21)10-16(18)19-14-4-2-3-13(14)15-9-11(20(22,23)24)5-7-17(15)25-19/h2-3,5-10,13-14,19,25H,4H2,1H3
InChIKeyBDNLEIWCPBBREO-UHFFFAOYSA-N
XLogP6.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.26
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(5-bromo-2-methoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 3666639) is 4-(5-bromo-2-methoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(5-bromo-2-methoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(5-bromo-2-methoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(Br)cc1C1Nc2ccc(C(F)(F)F)cc2C2C=CCC21.
What is the InChIKey of 4-(5-bromo-2-methoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is BDNLEIWCPBBREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3NO/c1-26-18-8-6-12(21)10-16(18)19-14-4-2-3-13(14)15-9-11(20(22,23)24)5-7-17(15)25-19/h2-3,5-10,13-14,19,25H,4H2,1H3.
What are the key properties of 4-(5-bromo-2-methoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(5-bromo-2-methoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 424.26 g/mol, XLogP of 6.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 3666639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).