1-{3-fluoro-4-[methyl(pyridin-2-ylmethyl)amino]phenyl}ethan-1-ol

• ChemBase ID: 279212
• Molecular Formular: C15H17FN2O
• Molecular Mass: 260.3066832
• Monoisotopic Mass: 260.13249139
• SMILES: c1(N(Cc2ncccc2)C)c(cc(cc1)C(O)C)F
• Canonical SMILES: CN(c1ccc(cc1F)C(O)C)Cc1ccccn1
• InChI: InChI=1S/C15H17FN2O/c1-11(19)12-6-7-15(14(16)9-12)18(2)10-13-5-3-4-8-17-13/h3-9,11,19H,10H2,1-2H3
• InChIKey: NLPCBQZPESMTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-fluoro-4-[methyl(pyridin-2-ylmethyl)amino]phenyl}ethan-1-ol
• IUPAC Traditional name: 1-{3-fluoro-4-[methyl(pyridin-2-ylmethyl)amino]phenyl}ethanol
• Synonyms: 1-{3-fluoro-4-[methyl(pyridin-2-ylmethyl)amino]phenyl}ethan-1-ol

Database IDs

• MDL Number: MFCD12683861
• PubChem SID: 164335122
• PubChem CID: 43565181

CALCULATED PROPERTIES

• Acid pKa: 14.783151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.443686
• LogD (pH = 7.4): 2.4612603
• Log P: 2.4614894
• Molar Refractivity: 73.8712 cm^3
• Polarizability: 27.793121 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.163

Product Information

• Purity: 95%