3-[4-(diphenylmethyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol

• ChemBase ID: 93682
• Molecular Formular: C20H23F3N2O
• Molecular Mass: 364.4046296
• Monoisotopic Mass: 364.17624803
• SMILES: N1(CCN(CC(O)C(F)(F)F)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(C(F)(F)F)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H23F3N2O/c21-20(22,23)18(26)15-24-11-13-25(14-12-24)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19,26H,11-15H2
• InChIKey: OBBIMRNLHDSSMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(diphenylmethyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol
• IUPAC Traditional name: 3-[4-(diphenylmethyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol
• Synonyms: 3-(4-Benzhydrylpiperazino)-1,1,1-trifluoropropan-2-ol

Database IDs

• MDL Number: MFCD01871731
• PubChem SID: 162080367
• PubChem CID: 2783075

CALCULATED PROPERTIES

• Acid pKa: 11.053921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3370262
• LogD (pH = 7.4): 3.107287
• Log P: 3.8707635
• Molar Refractivity: 96.3462 cm^3
• Polarizability: 36.706036 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C

Safety Information

• Storage Warning: Irritant