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

C19H14ClF4N — CID 126174741

IUPAC(3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C19H14ClF4N/c20-15-9-8-14(19(22,23)24)16-12-2-1-3-13(12)17(25-18(15)16)10-4-6-11(21)7-5-10/h1-2,4-9,12-13,17,25H,3H2/t12-,13-,17+/m1/s1
InChIKeyMPTCQINAFVTKSV-XNJGSVPQSA-N
MW367.77 g/mol
LogP6.32
Rot. Bonds1

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

(3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126174741) has the molecular formula C19H14ClF4N and a molecular weight of 367.77 g/mol. Its IUPAC name is (3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126174741
Molecular FormulaC19H14ClF4N
Molecular Weight367.77 g/mol
Exact Mass367.08
IUPAC Name(3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C19H14ClF4N/c20-15-9-8-14(19(22,23)24)16-12-2-1-3-13(12)17(25-18(15)16)10-4-6-11(21)7-5-10/h1-2,4-9,12-13,17,25H,3H2/t12-,13-,17+/m1/s1
InChIKeyMPTCQINAFVTKSV-XNJGSVPQSA-N
XLogP6.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.77
LogP ≤ 56.32
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,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159653
(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
9-chloro-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243839
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126166590
(3aS,4R,9bR)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 51695345
(4R)-6,9-dichloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 132799909
(3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179091
(3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 797623
(3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7331636
4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11881397

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126174741) is (3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1ccc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@@H]3C=CC[C@H]32)cc1.
What is the InChIKey of (3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is MPTCQINAFVTKSV-XNJGSVPQSA-N. The full InChI is InChI=1S/C19H14ClF4N/c20-15-9-8-14(19(22,23)24)16-12-2-1-3-13(12)17(25-18(15)16)10-4-6-11(21)7-5-10/h1-2,4-9,12-13,17,25H,3H2/t12-,13-,17+/m1/s1.
What are the key properties of (3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 367.77 g/mol, XLogP of 6.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126174741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).