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

C19H13Cl3F3N — CID 126173858

IUPAC(3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C19H13Cl3F3N/c20-9-4-5-12(15(22)8-9)17-11-3-1-2-10(11)16-13(19(23,24)25)6-7-14(21)18(16)26-17/h1-2,4-8,10-11,17,26H,3H2/t10-,11-,17+/m1/s1
InChIKeyJGGXCQPVTJRDFE-AGKHESDQSA-N
MW418.67 g/mol
LogP7.49
Rot. Bonds1

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

(3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126173858) has the molecular formula C19H13Cl3F3N and a molecular weight of 418.67 g/mol. Its IUPAC name is (3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126173858
Molecular FormulaC19H13Cl3F3N
Molecular Weight418.67 g/mol
Exact Mass417.01
IUPAC Name(3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C19H13Cl3F3N/c20-9-4-5-12(15(22)8-9)17-11-3-1-2-10(11)16-13(19(23,24)25)6-7-14(21)18(16)26-17/h1-2,4-8,10-11,17,26H,3H2/t10-,11-,17+/m1/s1
InChIKeyJGGXCQPVTJRDFE-AGKHESDQSA-N
XLogP7.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 57.49
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

(3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126174741
(3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179091
(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126165461
(3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159653
(4S)-6-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21230051
(4R)-6,9-dichloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 132799909
(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29126043
(3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164142
7-chloro-4-(2,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241408
(3aS,4R,9bR)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 51695345
(3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40736705
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126166590

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126173858) is (3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is FC(F)(F)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2.
What is the InChIKey of (3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is JGGXCQPVTJRDFE-AGKHESDQSA-N. The full InChI is InChI=1S/C19H13Cl3F3N/c20-9-4-5-12(15(22)8-9)17-11-3-1-2-10(11)16-13(19(23,24)25)6-7-14(21)18(16)26-17/h1-2,4-8,10-11,17,26H,3H2/t10-,11-,17+/m1/s1.
What are the key properties of (3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 418.67 g/mol, XLogP of 7.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126173858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).