1-phenyl-3-(4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)propan-2-ol

• ChemBase ID: 245849
• Molecular Formular: C21H25F3N2O
• Molecular Mass: 378.4312096
• Monoisotopic Mass: 378.19189809
• SMILES: C(c1ccc(CN2CCN(CC(Cc3ccccc3)O)CC2)cc1)(F)(F)F
• Canonical SMILES: OC(Cc1ccccc1)CN1CCN(CC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O/c22-21(23,24)19-8-6-18(7-9-19)15-25-10-12-26(13-11-25)16-20(27)14-17-4-2-1-3-5-17/h1-9,20,27H,10-16H2
• InChIKey: SMNIMGQUBCGGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-phenyl-3-(4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)propan-2-ol
• Synonyms: 1-phenyl-3-(4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)propan-2-ol

Database IDs

• MDL Number: MFCD23144163
• PubChem SID: 164301759
• PubChem CID: 71757813

CALCULATED PROPERTIES

• Acid pKa: 14.779603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3175666
• LogD (pH = 7.4): 3.0905585
• Log P: 4.02241
• Molar Refractivity: 101.9546 cm^3
• Polarizability: 38.450855 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.635

Product Information

• Purity: 95%