2-amino-1-[3-(trifluoromethyl)phenyl]ethan-1-ol hydrochloride

• ChemBase ID: 271849
• Molecular Formular: C9H11ClF3NO
• Molecular Mass: 241.6379496
• Monoisotopic Mass: 241.04812632
• SMILES: C(c1cc(C(O)CN)ccc1)(F)(F)F.Cl
• Canonical SMILES: NCC(c1cccc(c1)C(F)(F)F)O.Cl
• InChI: InChI=1S/C9H10F3NO.ClH/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13;/h1-4,8,14H,5,13H2;1H
• InChIKey: ULQSDBFSKLIUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[3-(trifluoromethyl)phenyl]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-[3-(trifluoromethyl)phenyl]ethanol hydrochloride
• Synonyms: 2-amino-1-[3-(trifluoromethyl)phenyl]ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD01664408
• PubChem SID: 164327759
• PubChem CID: 24198326

CALCULATED PROPERTIES

• Acid pKa: 14.045517
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5840265
• LogD (pH = 7.4): -0.34899533
• Log P: 1.3465278
• Molar Refractivity: 46.4676 cm^3
• Polarizability: 17.301903 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%