3-amino-1-[3-(trifluoromethyl)phenyl]urea

• ChemBase ID: 40633
• Molecular Formular: C8H8F3N3O
• Molecular Mass: 219.1638296
• Monoisotopic Mass: 219.06194655
• SMILES: C(=O)(Nc1cc(ccc1)C(F)(F)F)NN
• Canonical SMILES: NNC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H8F3N3O/c9-8(10,11)5-2-1-3-6(4-5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15)
• InChIKey: KALJZHYDUIZASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[3-(trifluoromethyl)phenyl]urea
• IUPAC Traditional name: 3-amino-1-[3-(trifluoromethyl)phenyl]urea
• Synonyms: N-[3-(Trifluoromethyl)phenyl]-1-hydrazinecarboxamide

Database IDs

• CAS Number: 448233-17-8
• MDL Number: MFCD01869439
• PubChem SID: 162045396
• PubChem CID: 2777698

CALCULATED PROPERTIES

• Acid pKa: 12.645643
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.4577175
• LogD (pH = 7.4): 1.4587677
• Log P: 1.4587834
• Molar Refractivity: 50.0555 cm^3
• Polarizability: 17.241152 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 98 °C; 92-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%