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

C19H14BrClF3N — CID 126159653

IUPAC(3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-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(Br)cc1)N2
InChIInChI=1S/C19H14BrClF3N/c20-11-6-4-10(5-7-11)17-13-3-1-2-12(13)16-14(19(22,23)24)8-9-15(21)18(16)25-17/h1-2,4-9,12-13,17,25H,3H2/t12-,13-,17-/m1/s1
InChIKeyHVOWVHLYWOCWMW-PBFPGSCMSA-N
MW428.68 g/mol
LogP6.95
Rot. Bonds1

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

(3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126159653) has the molecular formula C19H14BrClF3N and a molecular weight of 428.68 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126159653
Molecular FormulaC19H14BrClF3N
Molecular Weight428.68 g/mol
Exact Mass427.00
IUPAC Name(3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-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(Br)cc1)N2
InChIInChI=1S/C19H14BrClF3N/c20-11-6-4-10(5-7-11)17-13-3-1-2-12(13)16-14(19(22,23)24)8-9-15(21)18(16)25-17/h1-2,4-9,12-13,17,25H,3H2/t12-,13-,17-/m1/s1
InChIKeyHVOWVHLYWOCWMW-PBFPGSCMSA-N
XLogP6.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.68
LogP ≤ 56.95
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)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126166590
(3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173858
(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126165461
(3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164142
(3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7393612
(3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11893943
(4R)-6,9-dichloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 132799909
(3aS,4R,9bR)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 51695345
(3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179091
4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11881397
(3aR,4R,9bR)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159318

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126159653) is (3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-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(Br)cc1)N2.
What is the InChIKey of (3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is HVOWVHLYWOCWMW-PBFPGSCMSA-N. The full InChI is InChI=1S/C19H14BrClF3N/c20-11-6-4-10(5-7-11)17-13-3-1-2-12(13)16-14(19(22,23)24)8-9-15(21)18(16)25-17/h1-2,4-9,12-13,17,25H,3H2/t12-,13-,17-/m1/s1.
What are the key properties of (3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 428.68 g/mol, XLogP of 6.95, 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-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126159653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).