(furan-2-ylmethyl)({2-hydroxy-3-[(1,1,1-trifluoro-3-phenylpropan-2-yl)oxy]propyl})amine

• ChemBase ID: 96462
• Molecular Formular: C17H20F3NO3
• Molecular Mass: 343.3408096
• Monoisotopic Mass: 343.13952817
• SMILES: o1c(ccc1)CNCC(COC(C(F)(F)F)Cc1ccccc1)O
• Canonical SMILES: OC(COC(C(F)(F)F)Cc1ccccc1)CNCc1ccco1
• InChI: InChI=1S/C17H20F3NO3/c18-17(19,20)16(9-13-5-2-1-3-6-13)24-12-14(22)10-21-11-15-7-4-8-23-15/h1-8,14,16,21-22H,9-12H2
• InChIKey: JUUBTHRUOSUPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)({2-hydroxy-3-[(1,1,1-trifluoro-3-phenylpropan-2-yl)oxy]propyl})amine
• IUPAC Traditional name: (furan-2-ylmethyl)({2-hydroxy-3-[(1,1,1-trifluoro-3-phenylpropan-2-yl)oxy]propyl})amine
• Synonyms: 1-(1-benzyl-2,2,2-trifluoroethoxy)-3-[(2-furylmethyl)amino]propan-2-ol

Database IDs

• MDL Number: MFCD00178779
• PubChem SID: 162083111
• PubChem CID: 2781542

CALCULATED PROPERTIES

• Acid pKa: 14.105048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5663829
• LogD (pH = 7.4): 2.2949665
• Log P: 2.9425285
• Molar Refractivity: 83.1908 cm^3
• Polarizability: 31.709671 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true