1-{[2-(trifluoromethoxy)phenyl]methyl}piperazine

• ChemBase ID: 94201
• Molecular Formular: C12H15F3N2O
• Molecular Mass: 260.2555096
• Monoisotopic Mass: 260.11364777
• SMILES: N1(CCNCC1)Cc1c(cccc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1CN1CCNCC1)(F)F
• InChI: InChI=1S/C12H15F3N2O/c13-12(14,15)18-11-4-2-1-3-10(11)9-17-7-5-16-6-8-17/h1-4,16H,5-9H2
• InChIKey: AWMKJBNANKOBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(trifluoromethoxy)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-{[2-(trifluoromethoxy)phenyl]methyl}piperazine
• Synonyms: 1-[2-(Trifluoromethoxy)benzyl]piperazine

Database IDs

• MDL Number: MFCD07368743
• PubChem SID: 162080856
• PubChem CID: 2782802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.308029
• LogD (pH = 7.4): 1.0050108
• Log P: 2.809826
• Molar Refractivity: 58.4264 cm^3
• Polarizability: 23.626614 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80°C/0.02mm

Safety Information

• Storage Warning: Irritant