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

• ChemBase ID: 264568
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(c1c(C(O)CN)cccc1)(F)(F)F
• Canonical SMILES: NCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C9H10F3NO/c10-9(11,12)7-4-2-1-3-6(7)8(14)5-13/h1-4,8,14H,5,13H2
• InChIKey: MQEFMQWFYUHRQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 133562-36-4
• MDL Number: MFCD08544093
• PubChem SID: 164320478
• PubChem CID: 13854746

CALCULATED PROPERTIES

• Acid pKa: 13.92354
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5716624
• LogD (pH = 7.4): -0.29662699
• Log P: 1.3465278
• Molar Refractivity: 46.4676 cm^3
• Polarizability: 17.301908 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%; 95+%