3-amino-1-{[3-(trifluoromethyl)phenyl]methyl}urea

• ChemBase ID: 263198
• Molecular Formular: C9H10F3N3O
• Molecular Mass: 233.1904096
• Monoisotopic Mass: 233.07759662
• SMILES: C(c1cc(CNC(=O)NN)ccc1)(F)(F)F
• Canonical SMILES: NNC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H10F3N3O/c10-9(11,12)7-3-1-2-6(4-7)5-14-8(16)15-13/h1-4H,5,13H2,(H2,14,15,16)
• InChIKey: UYCCSNYUCWJHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{[3-(trifluoromethyl)phenyl]methyl}urea
• IUPAC Traditional name: 3-amino-1-{[3-(trifluoromethyl)phenyl]methyl}urea
• Synonyms: 3-amino-1-{[3-(trifluoromethyl)phenyl]methyl}urea

Database IDs

• MDL Number: MFCD11212630
• PubChem SID: 164319108
• PubChem CID: 43163915

CALCULATED PROPERTIES

• Acid pKa: 11.153172
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.1640403
• LogD (pH = 7.4): 1.165595
• Log P: 1.1656882
• Molar Refractivity: 53.1097 cm^3
• Polarizability: 19.0386 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 0.527

Product Information

• Purity: 95%