2-{[(4-fluorophenyl)amino]methyl}-6-methoxyphenol

• ChemBase ID: 285744
• Molecular Formular: C14H14FNO2
• Molecular Mass: 247.2648632
• Monoisotopic Mass: 247.10085691
• SMILES: c1(c(CNc2ccc(F)cc2)cccc1OC)O
• Canonical SMILES: COc1cccc(c1O)CNc1ccc(cc1)F
• InChI: InChI=1S/C14H14FNO2/c1-18-13-4-2-3-10(14(13)17)9-16-12-7-5-11(15)6-8-12/h2-8,16-17H,9H2,1H3
• InChIKey: WAWRXHIWBGKAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)amino]methyl}-6-methoxyphenol
• IUPAC Traditional name: 2-{[(4-fluorophenyl)amino]methyl}-6-methoxyphenol
• Synonyms: 2-{[(4-fluorophenyl)amino]methyl}-6-methoxyphenol

Database IDs

• MDL Number: MFCD00028084
• PubChem SID: 180671275
• PubChem CID: 4638536

CALCULATED PROPERTIES

• Acid pKa: 9.690545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8410575
• LogD (pH = 7.4): 2.8496196
• Log P: 2.8519623
• Molar Refractivity: 69.5249 cm^3
• Polarizability: 25.685055 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%