(3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid

C15H10Cl2F3NO3 — CID 178202945

IUPAC(3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC=C[C@H]2c2cc(Cl)cc(Cl)c2N1C(=O)C(F)(F)F
InChIInChI=1S/C15H10Cl2F3NO3/c16-6-4-9-7-2-1-3-8(7)12(13(22)23)21(11(9)10(17)5-6)14(24)15(18,19)20/h1-2,4-5,7-8,12H,3H2,(H,22,23)/t7-,8+,12-/m1/s1
InChIKeyJHTVWOGYIKFHHF-RGNHYFCHSA-N
MW380.15 g/mol
LogP4.02
Rot. Bonds1

About (3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid

(3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 178202945) has the molecular formula C15H10Cl2F3NO3 and a molecular weight of 380.15 g/mol. Its IUPAC name is (3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid
PubChem CID178202945
Molecular FormulaC15H10Cl2F3NO3
Molecular Weight380.15 g/mol
Exact Mass379.00
IUPAC Name(3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC=C[C@H]2c2cc(Cl)cc(Cl)c2N1C(=O)C(F)(F)F
InChIInChI=1S/C15H10Cl2F3NO3/c16-6-4-9-7-2-1-3-8(7)12(13(22)23)21(11(9)10(17)5-6)14(24)15(18,19)20/h1-2,4-5,7-8,12H,3H2,(H,22,23)/t7-,8+,12-/m1/s1
InChIKeyJHTVWOGYIKFHHF-RGNHYFCHSA-N
XLogP4.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.15
LogP ≤ 54.02
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 (3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of (3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid (CID 178202945) is (3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for (3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for (3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid is O=C(O)[C@H]1[C@H]2CC=C[C@H]2c2cc(Cl)cc(Cl)c2N1C(=O)C(F)(F)F.
What is the InChIKey of (3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is JHTVWOGYIKFHHF-RGNHYFCHSA-N. The full InChI is InChI=1S/C15H10Cl2F3NO3/c16-6-4-9-7-2-1-3-8(7)12(13(22)23)21(11(9)10(17)5-6)14(24)15(18,19)20/h1-2,4-5,7-8,12H,3H2,(H,22,23)/t7-,8+,12-/m1/s1.
What are the key properties of (3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid?
(3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 380.15 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-6,8-dichloro-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 178202945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).