1-{[4-(trifluoromethoxy)phenyl]methyl}piperazine

• ChemBase ID: 94202
• Molecular Formular: C12H15F3N2O
• Molecular Mass: 260.2555096
• Monoisotopic Mass: 260.11364777
• SMILES: N1(CCNCC1)Cc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCNCC1)(F)F
• InChI: InChI=1S/C12H15F3N2O/c13-12(14,15)18-11-3-1-10(2-4-11)9-17-7-5-16-6-8-17/h1-4,16H,5-9H2
• InChIKey: YYHAJSIKVDIQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(trifluoromethoxy)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-{[4-(trifluoromethoxy)phenyl]methyl}piperazine
• Synonyms: 1-[4-(Trifluoromethoxy)benzyl]piperazine

Database IDs

• MDL Number: MFCD07368745
• PubChem SID: 162080857
• PubChem CID: 2782805

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35792184
• LogD (pH = 7.4): 0.971941
• Log P: 2.809826
• Molar Refractivity: 58.4264 cm^3
• Polarizability: 23.626394 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.903

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%