1-{[3-(trifluoromethoxy)phenyl]methyl}piperazine

• ChemBase ID: 94022
• Molecular Formular: C12H15F3N2O
• Molecular Mass: 260.2555096
• Monoisotopic Mass: 260.11364777
• SMILES: N1CCN(CC1)Cc1cccc(c1)OC(F)(F)F
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCNCC1)(F)F
• InChI: InChI=1S/C12H15F3N2O/c13-12(14,15)18-11-3-1-2-10(8-11)9-17-6-4-16-5-7-17/h1-3,8,16H,4-7,9H2
• InChIKey: GOLWWZWJWXGGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(trifluoromethoxy)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-{[3-(trifluoromethoxy)phenyl]methyl}piperazine
• Synonyms: 1-[3-(Trifluoromethoxy)benzyl]piperazine

Database IDs

• MDL Number: MFCD07368740
• PubChem SID: 162080677
• PubChem CID: 2783201

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34940293
• LogD (pH = 7.4): 0.9778274
• Log P: 2.809826
• Molar Refractivity: 58.4264 cm^3
• Polarizability: 23.626423 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82°C/0.03mm

Safety Information

• Storage Warning: Irritant