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

• ChemBase ID: 268101
• Molecular Formular: C11H14FN3O
• Molecular Mass: 223.2467632
• Monoisotopic Mass: 223.1120903
• SMILES: C(=O)(Nc1ccc(F)cc1)NC1CCNC1
• Canonical SMILES: O=C(Nc1ccc(cc1)F)NC1CNCC1
• InChI: InChI=1S/C11H14FN3O/c12-8-1-3-9(4-2-8)14-11(16)15-10-5-6-13-7-10/h1-4,10,13H,5-7H2,(H2,14,15,16)
• InChIKey: OVNHILGOFGACGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12086044
• PubChem SID: 164324011
• PubChem CID: 43604182

CALCULATED PROPERTIES

• Acid pKa: 13.855615
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.405225
• LogD (pH = 7.4): -1.9829518
• Log P: 0.8275871
• Molar Refractivity: 60.0018 cm^3
• Polarizability: 22.356506 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%