1-[(2R,4S,11R)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5(10),6,8,13,15-hexaen-11-yl]piperazine

• ChemBase ID: 167394
• Molecular Formular: C20H20F2N2
• Molecular Mass: 326.3830064
• Monoisotopic Mass: 326.15945509
• SMILES: [C@@H]12[C@@H](c3c([C@H](c4c1cccc4)N1CCNCC1)cccc3)C2(F)F
• Canonical SMILES: FC1(F)[C@@H]2[C@H]1c1ccccc1[C@H](c1c2cccc1)N1CCNCC1
• InChI: InChI=1S/C20H20F2N2/c21-20(22)17-13-5-1-3-7-15(13)19(24-11-9-23-10-12-24)16-8-4-2-6-14(16)18(17)20/h1-8,17-19,23H,9-12H2/t17-,18+,19-
• InChIKey: RNCPKPNQPISLFR-REPLKXPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,4S,11R)-3,3-difluorotetracyclo[10.4.0.0^2,^4.0^5,^1^0]hexadeca-1(12),5(10),6,8,13,15-hexaen-11-yl]piperazine
• IUPAC Traditional name: 1-[(2R,4S,11R)-3,3-difluorotetracyclo[10.4.0.0^2,^4.0^5,^1^0]hexadeca-1(12),5(10),6,8,13,15-hexaen-11-yl]piperazine
• Synonyms: (1aα,6α,10bα)-1-(1,1-Difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c]cyclohepten-6-yl)-piperazine Dihydrochloride; 1,1-Difluorocyclopropane-1-dibenzosuberyl Piperazine Dihydrochloride

Database IDs

• CAS Number: 167155-78-4
• PubChem SID: 162261527
• PubChem CID: 9799091

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10278045
• LogD (pH = 7.4): 1.4317149
• Log P: 3.2632802
• Molar Refractivity: 90.9445 cm^3
• Polarizability: 34.714504 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Foam

DETAILS

Toronto Research Chemicals - D445670

Zosuquidar (Z700870) intermediate. Chemosensitizing agent.