2-[4-amino-3-(trifluoromethyl)phenoxy]ethan-1-ol

• ChemBase ID: 262452
• Molecular Formular: C9H10F3NO2
• Molecular Mass: 221.1764096
• Monoisotopic Mass: 221.06636323
• SMILES: c1(C(F)(F)F)c(ccc(c1)OCCO)N
• Canonical SMILES: OCCOc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C9H10F3NO2/c10-9(11,12)7-5-6(15-4-3-14)1-2-8(7)13/h1-2,5,14H,3-4,13H2
• InChIKey: LLWIMKXVVRACGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-amino-3-(trifluoromethyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[4-amino-3-(trifluoromethyl)phenoxy]ethanol
• Synonyms: 2-[4-amino-3-(trifluoromethyl)phenoxy]ethan-1-ol

Database IDs

• MDL Number: MFCD11136601
• PubChem SID: 164318362
• PubChem CID: 28413664

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1730901
• LogD (pH = 7.4): 1.1743786
• Log P: 1.1743951
• Molar Refractivity: 49.4876 cm^3
• Polarizability: 17.738993 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.467

Product Information

• Purity: 95%