3-amino-1-(3,5-difluorophenyl)urea

• ChemBase ID: 265415
• Molecular Formular: C7H7F2N3O
• Molecular Mass: 187.1467864
• Monoisotopic Mass: 187.0557183
• SMILES: C(=O)(Nc1cc(cc(c1)F)F)NN
• Canonical SMILES: NNC(=O)Nc1cc(F)cc(c1)F
• InChI: InChI=1S/C7H7F2N3O/c8-4-1-5(9)3-6(2-4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
• InChIKey: SBMUAPSDDKLAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3,5-difluorophenyl)urea
• IUPAC Traditional name: 3-amino-1-(3,5-difluorophenyl)urea
• Synonyms: 3-amino-1-(3,5-difluorophenyl)urea

Database IDs

• MDL Number: MFCD11106078
• PubChem SID: 164321325
• PubChem CID: 15278687

CALCULATED PROPERTIES

• Acid pKa: 11.998422
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.86527294
• LogD (pH = 7.4): 0.866315
• Log P: 0.86633885
• Molar Refractivity: 44.5146 cm^3
• Polarizability: 15.49218 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.401

Product Information

• Purity: 95%