(2,6-difluorobenzoyl)urea

• ChemBase ID: 238251
• Molecular Formular: C8H6F2N2O2
• Molecular Mass: 200.1422464
• Monoisotopic Mass: 200.03973388
• SMILES: C(=O)(NC(=O)N)c1c(F)cccc1F
• Canonical SMILES: O=C(c1c(F)cccc1F)NC(=O)N
• InChI: InChI=1S/C8H6F2N2O2/c9-4-2-1-3-5(10)6(4)7(13)12-8(11)14/h1-3H,(H3,11,12,13,14)
• InChIKey: PPOSFCNLNROPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluorobenzoyl)urea
• IUPAC Traditional name: 2,6-difluorobenzoylurea
• Synonyms: (2,6-difluorophenyl)carbonylurea

Database IDs

• MDL Number: MFCD19674761
• PubChem SID: 164294161
• PubChem CID: 21719524

CALCULATED PROPERTIES

• Acid pKa: 9.63865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.76432145
• LogD (pH = 7.4): 0.76188314
• Log P: 0.76435274
• Molar Refractivity: 43.8118 cm^3
• Polarizability: 15.875589 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.753

Product Information

• Purity: 95%