(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H14Cl2F3N — CID 7083513

IUPAC(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1cccc2c1N[C@H](c1cccc(Cl)c1Cl)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C19H14Cl2F3N/c20-15-9-3-7-13(16(15)21)17-11-5-1-4-10(11)12-6-2-8-14(18(12)25-17)19(22,23)24/h1-4,6-11,17,25H,5H2/t10-,11-,17+/m1/s1
InChIKeyCSFPPRMUOAYHKW-AGKHESDQSA-N
MW384.23 g/mol
LogP6.84
Rot. Bonds1

About (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7083513) has the molecular formula C19H14Cl2F3N and a molecular weight of 384.23 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID7083513
Molecular FormulaC19H14Cl2F3N
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC Name(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1cccc2c1N[C@H](c1cccc(Cl)c1Cl)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C19H14Cl2F3N/c20-15-9-3-7-13(16(15)21)17-11-5-1-4-10(11)12-6-2-8-14(18(12)25-17)19(22,23)24/h1-4,6-11,17,25H,5H2/t10-,11-,17+/m1/s1
InChIKeyCSFPPRMUOAYHKW-AGKHESDQSA-N
XLogP6.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.23
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6550130
(3aR,4S,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6973768
(3aS,4S,9bS)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 51422809
(3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 100910993
(3aS,4S,9bR)-4-phenyl-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179776
(3aS,4S,9bR)-7-chloro-4-(2,3-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678009
(3aS,4S,9bS)-7-chloro-4-(2,3-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40544257
7-chloro-4-(2,3-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 23770632
(3aR,4S,9bS)-4-(2,3-dichlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656079
(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile
CID 92847075
4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 58306279
(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7069035

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7083513) is (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is FC(F)(F)c1cccc2c1N[C@H](c1cccc(Cl)c1Cl)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is CSFPPRMUOAYHKW-AGKHESDQSA-N. The full InChI is InChI=1S/C19H14Cl2F3N/c20-15-9-3-7-13(16(15)21)17-11-5-1-4-10(11)12-6-2-8-14(18(12)25-17)19(22,23)24/h1-4,6-11,17,25H,5H2/t10-,11-,17+/m1/s1.
What are the key properties of (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 384.23 g/mol, XLogP of 6.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7083513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).