2-{[(3-chloro-4-fluorophenyl)amino]methyl}phenol

• ChemBase ID: 232467
• Molecular Formular: C13H11ClFNO
• Molecular Mass: 251.6839432
• Monoisotopic Mass: 251.05131988
• SMILES: c1(cc(NCc2c(O)cccc2)ccc1F)Cl
• Canonical SMILES: Oc1ccccc1CNc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H11ClFNO/c14-11-7-10(5-6-12(11)15)16-8-9-3-1-2-4-13(9)17/h1-7,16-17H,8H2
• InChIKey: VAENDKVBNUCVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-chloro-4-fluorophenyl)amino]methyl}phenol
• IUPAC Traditional name: 2-{[(3-chloro-4-fluorophenyl)amino]methyl}phenol
• Synonyms: 2-[(3-Chloro-4-fluoro-phenylamino)-methyl]-phenol

Database IDs

• MDL Number: MFCD02105874
• PubChem SID: 164288377
• PubChem CID: 854657

CALCULATED PROPERTIES

• Acid pKa: 9.230771
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6092541
• LogD (pH = 7.4): 3.6072962
• Log P: 3.6136785
• Molar Refractivity: 67.8665 cm^3
• Polarizability: 25.074602 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.636

Product Information

• Purity: 95%