3-benzyl-1-(3,4-difluorophenyl)urea

• ChemBase ID: 300379
• Molecular Formular: C14H12F2N2O
• Molecular Mass: 262.2546864
• Monoisotopic Mass: 262.09176945
• SMILES: c1ccc(cc1)CNC(=O)Nc1ccc(c(c1)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)NCc1ccccc1
• InChI: InChI=1S/C14H12F2N2O/c15-12-7-6-11(8-13(12)16)18-14(19)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,17,18,19)
• InChIKey: CZQPYOUKMNARTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-(3,4-difluorophenyl)urea
• IUPAC Traditional name: 3-benzyl-1-(3,4-difluorophenyl)urea
• Synonyms: 1-Benzyl-3-(3,4-difluorophenyl)urea

Database IDs

• MDL Number: MFCD16939925

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.282675
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.1109636
• LogD (pH = 7.4): 3.110963
• Log P: 3.1109638
• Molar Refractivity: 69.5398 cm^3
• Polarizability: 25.301985 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%