[(3-fluorophenyl)amino]urea

• ChemBase ID: 100823
• Molecular Formular: C7H8FN3O
• Molecular Mass: 169.1563232
• Monoisotopic Mass: 169.06514011
• SMILES: N(c1cc(ccc1)F)NC(=O)N
• Canonical SMILES: NC(=O)NNc1cccc(c1)F
• InChI: InChI=1S/C7H8FN3O/c8-5-2-1-3-6(4-5)10-11-7(9)12/h1-4,10H,(H3,9,11,12)
• InChIKey: BPNAAZQACXEBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-fluorophenyl)amino]urea
• IUPAC Traditional name: (3-fluorophenyl)aminourea
• Synonyms: 1-(3-Fluorophenyl)semicarbazide

Database IDs

• MDL Number: MFCD00797268
• PubChem SID: 162087424
• PubChem CID: 5235329

CALCULATED PROPERTIES

• Acid pKa: 12.216167
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.8810711
• LogD (pH = 7.4): 0.88106537
• Log P: 0.88107115
• Molar Refractivity: 43.0396 cm^3
• Polarizability: 15.411655 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant