1-[4-benzyl-3-(propan-2-yl)piperazin-1-yl]-2,2,2-trifluoroethan-1-one

• ChemBase ID: 248319
• Molecular Formular: C16H21F3N2O
• Molecular Mass: 314.3459496
• Monoisotopic Mass: 314.16059796
• SMILES: N1(C(=O)C(F)(F)F)CC(N(Cc2ccccc2)CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCN1Cc1ccccc1)C(=O)C(F)(F)F)C
• InChI: InChI=1S/C16H21F3N2O/c1-12(2)14-11-21(15(22)16(17,18)19)9-8-20(14)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3
• InChIKey: CXFOHHXNTOKXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-benzyl-3-(propan-2-yl)piperazin-1-yl]-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-benzyl-3-isopropylpiperazin-1-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-[4-benzyl-3-(propan-2-yl)piperazin-1-yl]-2,2,2-trifluoroethan-1-one

Database IDs

• PubChem SID: 164304229
• PubChem CID: 71758446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9688066
• LogD (pH = 7.4): 3.2946007
• Log P: 3.4250553
• Molar Refractivity: 79.3466 cm^3
• Polarizability: 29.952772 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.026

Product Information

• Purity: 95%