1-amino-3-[3-(trifluoromethyl)phenoxy]propan-2-ol

• ChemBase ID: 263722
• Molecular Formular: C10H12F3NO2
• Molecular Mass: 235.2029896
• Monoisotopic Mass: 235.08201329
• SMILES: C(c1cc(OCC(O)CN)ccc1)(F)(F)F
• Canonical SMILES: NCC(COc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C10H12F3NO2/c11-10(12,13)7-2-1-3-9(4-7)16-6-8(15)5-14/h1-4,8,15H,5-6,14H2
• InChIKey: QBOZYQWTVVSEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-amino-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
• Synonyms: 1-amino-3-[3-(trifluoromethyl)phenoxy]propan-2-ol

Database IDs

• MDL Number: MFCD11131172
• PubChem SID: 164319632
• PubChem CID: 43186639

CALCULATED PROPERTIES

• Acid pKa: 14.095948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7013565
• LogD (pH = 7.4): -0.626766
• Log P: 1.2661043
• Molar Refractivity: 52.4072 cm^3
• Polarizability: 19.872255 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.565

Product Information

• Purity: 95%