1-(4-fluorophenyl)-3-(3-hydroxyphenyl)urea

• ChemBase ID: 269695
• Molecular Formular: C13H11FN2O2
• Molecular Mass: 246.2370432
• Monoisotopic Mass: 246.08045582
• SMILES: C(=O)(Nc1cc(O)ccc1)Nc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1cccc(c1)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C13H11FN2O2/c14-9-4-6-10(7-5-9)15-13(18)16-11-2-1-3-12(17)8-11/h1-8,17H,(H2,15,16,18)
• InChIKey: BASVXNNPMBRKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(3-hydroxyphenyl)urea
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(3-hydroxyphenyl)urea
• Synonyms: 1-(4-fluorophenyl)-3-(3-hydroxyphenyl)urea

Database IDs

• MDL Number: MFCD00091689
• PubChem SID: 164325605
• PubChem CID: 310363

CALCULATED PROPERTIES

• Acid pKa: 9.207921
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.9577072
• LogD (pH = 7.4): 2.9511275
• Log P: 2.9577918
• Molar Refractivity: 68.2501 cm^3
• Polarizability: 24.376204 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.788

Product Information

• Purity: 95%