3-(benzylamino)-1,1,1-trifluoropropan-2-ol

• ChemBase ID: 249065
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: C(C(O)CNCc1ccccc1)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)CNCc1ccccc1
• InChI: InChI=1S/C10H12F3NO/c11-10(12,13)9(15)7-14-6-8-4-2-1-3-5-8/h1-5,9,14-15H,6-7H2
• InChIKey: NKTRJOFXPSASPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-1,1,1-trifluoropropan-2-ol
• IUPAC Traditional name: 3-(benzylamino)-1,1,1-trifluoropropan-2-ol
• Synonyms: 3-(benzylamino)-1,1,1-trifluoropropan-2-ol

Database IDs

• MDL Number: MFCD00551089
• PubChem SID: 164304975
• PubChem CID: 3787794

CALCULATED PROPERTIES

• Acid pKa: 11.077248
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7818077
• LogD (pH = 7.4): 0.93875605
• Log P: 1.8563559
• Molar Refractivity: 50.7186 cm^3
• Polarizability: 19.123842 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 1.841

Product Information

• Purity: 95%