6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

C14H11ClF3NO2 — CID 4715433

IUPAC6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)C1Nc2c(Cl)ccc(C(F)(F)F)c2C2C=CCC12
InChIInChI=1S/C14H11ClF3NO2/c15-9-5-4-8(14(16,17)18)10-6-2-1-3-7(6)11(13(20)21)19-12(9)10/h1-2,4-7,11,19H,3H2,(H,20,21)
InChIKeyUNJQLAQMGOQLCR-UHFFFAOYSA-N
MW317.69 g/mol
LogP3.90
Rot. Bonds1

About 6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 4715433) has the molecular formula C14H11ClF3NO2 and a molecular weight of 317.69 g/mol. Its IUPAC name is 6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID4715433
Molecular FormulaC14H11ClF3NO2
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)C1Nc2c(Cl)ccc(C(F)(F)F)c2C2C=CCC12
InChIInChI=1S/C14H11ClF3NO2/c15-9-5-4-8(14(16,17)18)10-6-2-1-3-7(6)11(13(20)21)19-12(9)10/h1-2,4-7,11,19H,3H2,(H,20,21)
InChIKeyUNJQLAQMGOQLCR-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 53.90
H-Bond Donors ≤ 52
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 6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of 6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 4715433) is 6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for 6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is O=C(O)C1Nc2c(Cl)ccc(C(F)(F)F)c2C2C=CCC12.
What is the InChIKey of 6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is UNJQLAQMGOQLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO2/c15-9-5-4-8(14(16,17)18)10-6-2-1-3-7(6)11(13(20)21)19-12(9)10/h1-2,4-7,11,19H,3H2,(H,20,21).
What are the key properties of 6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 317.69 g/mol, XLogP of 3.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 4715433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).