3-amino-1-[4-(difluoromethoxy)phenyl]urea

• ChemBase ID: 282657
• Molecular Formular: C8H9F2N3O2
• Molecular Mass: 217.1727664
• Monoisotopic Mass: 217.06628298
• SMILES: C(=O)(Nc1ccc(OC(F)F)cc1)NN
• Canonical SMILES: NNC(=O)Nc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C8H9F2N3O2/c9-7(10)15-6-3-1-5(2-4-6)12-8(14)13-11/h1-4,7H,11H2,(H2,12,13,14)
• InChIKey: BQYFMQUDGGMVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(difluoromethoxy)phenyl]urea
• IUPAC Traditional name: 3-amino-1-[4-(difluoromethoxy)phenyl]urea
• Synonyms: 3-amino-1-[4-(difluoromethoxy)phenyl]urea

Database IDs

• MDL Number: MFCD11212827
• PubChem SID: 180668188
• PubChem CID: 43164136

CALCULATED PROPERTIES

• Acid pKa: 13.228344
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3489561
• LogD (pH = 7.4): 1.3500079
• Log P: 1.350022
• Molar Refractivity: 50.5539 cm^3
• Polarizability: 18.116356 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.48

Product Information

• Purity: 95%