{[3-(trifluoromethyl)phenyl]methyl}urea

• ChemBase ID: 42367
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: C(=O)(NCc1cc(ccc1)C(F)(F)F)N
• Canonical SMILES: NC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O/c10-9(11,12)7-3-1-2-6(4-7)5-14-8(13)15/h1-4H,5H2,(H3,13,14,15)
• InChIKey: YIKZWHBLEGFJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(trifluoromethyl)phenyl]methyl}urea
• IUPAC Traditional name: [3-(trifluoromethyl)phenyl]methylurea
• Synonyms: N-[3-(Trifluoromethyl)benzyl]urea

Database IDs

• MDL Number: MFCD01314643
• PubChem SID: 162047130
• PubChem CID: 1487508

CALCULATED PROPERTIES

• Acid pKa: 13.020798
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4621638
• LogD (pH = 7.4): 1.4621632
• Log P: 1.4621638
• Molar Refractivity: 48.6256 cm^3
• Polarizability: 17.60922 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%