(3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H15ClF3N — CID 126173112

IUPAC(3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1)N2
InChIInChI=1S/C19H15ClF3N/c20-13-4-1-3-11(9-13)18-15-6-2-5-14(15)16-10-12(19(21,22)23)7-8-17(16)24-18/h1-5,7-10,14-15,18,24H,6H2/t14-,15+,18+/m1/s1
InChIKeyGHNPBGOGXGMWNP-VKJFTORMSA-N
MW349.78 g/mol
LogP6.19
Rot. Bonds1

About (3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126173112) has the molecular formula C19H15ClF3N and a molecular weight of 349.78 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126173112
Molecular FormulaC19H15ClF3N
Molecular Weight349.78 g/mol
Exact Mass349.08
IUPAC Name(3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1)N2
InChIInChI=1S/C19H15ClF3N/c20-13-4-1-3-11(9-13)18-15-6-2-5-14(15)16-10-12(19(21,22)23)7-8-17(16)24-18/h1-5,7-10,14-15,18,24H,6H2/t14-,15+,18+/m1/s1
InChIKeyGHNPBGOGXGMWNP-VKJFTORMSA-N
XLogP6.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.78
LogP ≤ 56.19
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

4-(4-fluorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4188513
(3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1085368
(3aR,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171968
(3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171966
(3aR,4R,9bR)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6919311
(3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 668739
(3aR,4R,9bS)-8-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40718484
(3aS,4R,9bS)-8-fluoro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124639623
8-chloro-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240746
N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
CID 17238674
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160101
3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 98400010

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126173112) is (3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1)N2.
What is the InChIKey of (3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is GHNPBGOGXGMWNP-VKJFTORMSA-N. The full InChI is InChI=1S/C19H15ClF3N/c20-13-4-1-3-11(9-13)18-15-6-2-5-14(15)16-10-12(19(21,22)23)7-8-17(16)24-18/h1-5,7-10,14-15,18,24H,6H2/t14-,15+,18+/m1/s1.
What are the key properties of (3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 349.78 g/mol, XLogP of 6.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126173112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).