1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 296957
• Molecular Formular: C13H15F3N2O
• Molecular Mass: 272.2662096
• Monoisotopic Mass: 272.11364777
• SMILES: c1ccc(cc1)CN1CCN(CC1)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H15F3N2O/c14-13(15,16)12(19)18-8-6-17(7-9-18)10-11-4-2-1-3-5-11/h1-5H,6-10H2
• InChIKey: VZIHGMYACKUQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethanone
• Synonyms: 4-Benzyl-1-(trifluoroacetyl)piperazine; 4-苄基-1-(三氟乙酰基)哌嗪

Database IDs

• CAS Number: 2803-00-1
• MDL Number: MFCD00438045
• PubChem SID: 180682488
• PubChem CID: 5216003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4417359
• LogD (pH = 7.4): 2.100782
• Log P: 2.120985
• Molar Refractivity: 65.9322 cm^3
• Polarizability: 24.498753 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%