1-phenyl-2-[(2,2,2-trifluoroethyl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 276618
• Molecular Formular: C10H13ClF3NO
• Molecular Mass: 255.6645296
• Monoisotopic Mass: 255.06377638
• SMILES: C(F)(F)(F)CNCC(c1ccccc1)O.Cl
• Canonical SMILES: OC(c1ccccc1)CNCC(F)(F)F.Cl
• InChI: InChI=1S/C10H12F3NO.ClH/c11-10(12,13)7-14-6-9(15)8-4-2-1-3-5-8;/h1-5,9,14-15H,6-7H2;1H
• InChIKey: NSEKQLYQIBMYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382248
• PubChem SID: 164332528
• PubChem CID: 54594270

CALCULATED PROPERTIES

• Acid pKa: 14.120093
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.80378
• LogD (pH = 7.4): 1.8556527
• Log P: 1.8563559
• Molar Refractivity: 50.7186 cm^3
• Polarizability: 19.121275 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%