2-(benzylamino)-1-[2-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 249047
• Molecular Formular: C16H16F3NO
• Molecular Mass: 295.2995496
• Monoisotopic Mass: 295.1183988
• SMILES: C(c1c(C(O)CNCc2ccccc2)cccc1)(F)(F)F
• Canonical SMILES: OC(c1ccccc1C(F)(F)F)CNCc1ccccc1
• InChI: InChI=1S/C16H16F3NO/c17-16(18,19)14-9-5-4-8-13(14)15(21)11-20-10-12-6-2-1-3-7-12/h1-9,15,20-21H,10-11H2
• InChIKey: AEWYIHDASOFNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-1-[2-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-(benzylamino)-1-[2-(trifluoromethyl)phenyl]ethanol
• Synonyms: 2-(benzylamino)-1-[2-(trifluoromethyl)phenyl]ethan-1-ol

Database IDs

• PubChem SID: 164304957
• PubChem CID: 71758651

CALCULATED PROPERTIES

• Acid pKa: 13.91531
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.42004684
• LogD (pH = 7.4): 1.8093826
• Log P: 3.5035813
• Molar Refractivity: 75.8548 cm^3
• Polarizability: 28.55366 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.371

Product Information

• Purity: 95%