(3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H15BrF3N — CID 126157371

IUPAC(3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1ccccc1[C@@H]1Nc2ccc(Br)cc2[C@@H]2C=CC[C@H]21
InChIInChI=1S/C19H15BrF3N/c20-11-8-9-17-15(10-11)12-5-3-6-13(12)18(24-17)14-4-1-2-7-16(14)19(21,22)23/h1-5,7-10,12-13,18,24H,6H2/t12-,13-,18-/m1/s1
InChIKeyGGQICIFNDZVVHW-SNUQEOBHSA-N
MW394.23 g/mol
LogP6.29
Rot. Bonds1

About (3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126157371) has the molecular formula C19H15BrF3N and a molecular weight of 394.23 g/mol. Its IUPAC name is (3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126157371
Molecular FormulaC19H15BrF3N
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC Name(3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1ccccc1[C@@H]1Nc2ccc(Br)cc2[C@@H]2C=CC[C@H]21
InChIInChI=1S/C19H15BrF3N/c20-11-8-9-17-15(10-11)12-5-3-6-13(12)18(24-17)14-4-1-2-7-16(14)19(21,22)23/h1-5,7-10,12-13,18,24H,6H2/t12-,13-,18-/m1/s1
InChIKeyGGQICIFNDZVVHW-SNUQEOBHSA-N
XLogP6.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.23
LogP ≤ 56.29
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)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126167495
(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
(3aS,4S,9bR)-8-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179795
(3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 1270201
(3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538386
(3aS,4S,9bS)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7029978
(3aS,4R,9bR)-8-bromo-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7187761
(3aS,4R,9bS)-8-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6593794
8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 4230324
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6969702
(3aR,4R,9bR)-6-fluoro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6979376

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126157371) is (3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is FC(F)(F)c1ccccc1[C@@H]1Nc2ccc(Br)cc2[C@@H]2C=CC[C@H]21.
What is the InChIKey of (3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is GGQICIFNDZVVHW-SNUQEOBHSA-N. The full InChI is InChI=1S/C19H15BrF3N/c20-11-8-9-17-15(10-11)12-5-3-6-13(12)18(24-17)14-4-1-2-7-16(14)19(21,22)23/h1-5,7-10,12-13,18,24H,6H2/t12-,13-,18-/m1/s1.
What are the key properties of (3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 394.23 g/mol, XLogP of 6.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126157371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).