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

C14H11ClF3NO2 — CID 6354448

IUPAC(3aR,4S,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1Nc2c(C(F)(F)F)ccc(Cl)c2[C@@H]2C=CC[C@@H]12
InChIInChI=1S/C14H11ClF3NO2/c15-9-5-4-8(14(16,17)18)12-10(9)6-2-1-3-7(6)11(19-12)13(20)21/h1-2,4-7,11,19H,3H2,(H,20,21)/t6-,7-,11+/m1/s1
InChIKeyANQJNJFYWVQYNR-AMXGMDGSSA-N
MW317.69 g/mol
LogP3.90
Rot. Bonds1

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

(3aR,4S,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 6354448) has the molecular formula C14H11ClF3NO2 and a molecular weight of 317.69 g/mol. Its IUPAC name is (3aR,4S,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID6354448
Molecular FormulaC14H11ClF3NO2
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name(3aR,4S,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1Nc2c(C(F)(F)F)ccc(Cl)c2[C@@H]2C=CC[C@@H]12
InChIInChI=1S/C14H11ClF3NO2/c15-9-5-4-8(14(16,17)18)12-10(9)6-2-1-3-7(6)11(19-12)13(20)21/h1-2,4-7,11,19H,3H2,(H,20,21)/t6-,7-,11+/m1/s1
InChIKeyANQJNJFYWVQYNR-AMXGMDGSSA-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 (3aR,4S,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of (3aR,4S,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 6354448) is (3aR,4S,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for (3aR,4S,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for (3aR,4S,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is O=C(O)[C@H]1Nc2c(C(F)(F)F)ccc(Cl)c2[C@@H]2C=CC[C@@H]12.
What is the InChIKey of (3aR,4S,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is ANQJNJFYWVQYNR-AMXGMDGSSA-N. The full InChI is InChI=1S/C14H11ClF3NO2/c15-9-5-4-8(14(16,17)18)12-10(9)6-2-1-3-7(6)11(19-12)13(20)21/h1-2,4-7,11,19H,3H2,(H,20,21)/t6-,7-,11+/m1/s1.
What are the key properties of (3aR,4S,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
(3aR,4S,9bR)-9-chloro-6-(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 (3aR,4S,9bR)-9-chloro-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 6354448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).