2-(3-fluorophenyl)-2-(methylamino)ethan-1-ol

• ChemBase ID: 269362
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: c1(cc(F)ccc1)C(NC)CO
• Canonical SMILES: CNC(c1cccc(c1)F)CO
• InChI: InChI=1S/C9H12FNO/c1-11-9(6-12)7-3-2-4-8(10)5-7/h2-5,9,11-12H,6H2,1H3
• InChIKey: BJZJXKOFBIKLHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-2-(methylamino)ethan-1-ol
• IUPAC Traditional name: 2-(3-fluorophenyl)-2-(methylamino)ethanol
• Synonyms: 2-(3-fluorophenyl)-2-(methylamino)ethan-1-ol

Database IDs

• MDL Number: MFCD12781699
• PubChem SID: 164325272
• PubChem CID: 50989040

CALCULATED PROPERTIES

• Acid pKa: 14.995092
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9694343
• LogD (pH = 7.4): -0.46266162
• Log P: 1.0439616
• Molar Refractivity: 45.4849 cm^3
• Polarizability: 17.65362 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.841

Product Information

• Purity: 95%