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

• ChemBase ID: 262248
• Molecular Formular: C14H12F3N3O
• Molecular Mass: 295.2597896
• Monoisotopic Mass: 295.09324668
• SMILES: C(c1cc(NC(=O)Nc2cc(N)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)N)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N3O/c15-14(16,17)9-3-1-5-11(7-9)19-13(21)20-12-6-2-4-10(18)8-12/h1-8H,18H2,(H2,19,20,21)
• InChIKey: ANGWGZLLJSBSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)-3-[3-(trifluoromethyl)phenyl]urea
• IUPAC Traditional name: 1-(3-aminophenyl)-3-[3-(trifluoromethyl)phenyl]urea
• Synonyms: 1-(3-aminophenyl)-3-[3-(trifluoromethyl)phenyl]urea

Database IDs

• MDL Number: MFCD12913105
• PubChem SID: 164318158
• PubChem CID: 29771151

CALCULATED PROPERTIES

• Acid pKa: 11.415343
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.1594162
• LogD (pH = 7.4): 3.1674342
• Log P: 3.1675777
• Molar Refractivity: 76.7269 cm^3
• Polarizability: 26.327839 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 3.195

Product Information

• Purity: 95%