N-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroacetamide

• ChemBase ID: 63719
• Molecular Formular: C13H16F3N3O
• Molecular Mass: 287.2808496
• Monoisotopic Mass: 287.12454681
• SMILES: C1N(Cc2ccccc2)CCN(NC(=O)C(F)(F)F)C1
• Canonical SMILES: O=C(C(F)(F)F)NN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H16F3N3O/c14-13(15,16)12(20)17-19-8-6-18(7-9-19)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,17,20)
• InChIKey: FHUANYMEKAADGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroacetamide
• Synonyms: N-(4-Benzylpiperazin-1-yl)-2,2,2-trifluoroacetamide

Database IDs

• CAS Number: 1198285-47-0
• MDL Number: MFCD12912660
• PubChem SID: 162029458
• PubChem CID: 49760365

CALCULATED PROPERTIES

• Molar Refractivity: 69.2322 cm^3
• Polarizability: 25.933079 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 6.8980956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34591374
• LogD (pH = 7.4): 0.8948406
• Log P: 0.795638

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%