1-methyl-4-[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]piperazine

• ChemBase ID: 126482
• Molecular Formular: C17H17F3N4
• Molecular Mass: 334.3388896
• Monoisotopic Mass: 334.14053122
• SMILES: C1CN(C)CCN1c1nc2cc(C(F)(F)F)ccc2n2cccc12
• Canonical SMILES: CN1CCN(CC1)c1nc2cc(ccc2n2c1ccc2)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3
• InChIKey: LXFHSCDLMBZYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]piperazine
• IUPAC Traditional name: 1-methyl-4-[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]piperazine
• Synonyms: CGS-12066A

Database IDs

• CAS Number: 109028-10-6
• PubChem SID: 162220815
• PubChem CID: 2689
• Chemspider ID: 2588
• IUPHAR ligand ID: 109
• Wikipedia Title: CGS-12066A

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1299144
• LogD (pH = 7.4): 2.8070076
• Log P: 3.2242851
• Molar Refractivity: 88.7054 cm^3
• Polarizability: 33.522575 Å^3
• Polar Surface Area: 23.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true