1-(4-fluorophenyl)-3-(piperidin-4-yl)urea

• ChemBase ID: 265034
• Molecular Formular: C12H16FN3O
• Molecular Mass: 237.2733432
• Monoisotopic Mass: 237.12774037
• SMILES: C(=O)(Nc1ccc(F)cc1)NC1CCNCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)F)NC1CCNCC1
• InChI: InChI=1S/C12H16FN3O/c13-9-1-3-10(4-2-9)15-12(17)16-11-5-7-14-8-6-11/h1-4,11,14H,5-8H2,(H2,15,16,17)
• InChIKey: VCAONUYLBSXAIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08059705
• PubChem SID: 164320944
• PubChem CID: 16781536

CALCULATED PROPERTIES

• Acid pKa: 13.864432
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.332653
• LogD (pH = 7.4): -1.6482952
• Log P: 0.88754684
• Molar Refractivity: 64.8672 cm^3
• Polarizability: 24.188223 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%