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

• ChemBase ID: 100329
• Molecular Formular: C8H9ClF3N3O
• Molecular Mass: 255.6247696
• Monoisotopic Mass: 255.03862426
• SMILES: N(c1cc(ccc1)C(F)(F)F)C(=O)NN.Cl
• Canonical SMILES: NNC(=O)Nc1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C8H8F3N3O.ClH/c9-8(10,11)5-2-1-3-6(4-5)13-7(15)14-12;/h1-4H,12H2,(H2,13,14,15);1H
• InChIKey: BCALXTACODRREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[3-(trifluoromethyl)phenyl]urea hydrochloride
• IUPAC Traditional name: 3-amino-1-[3-(trifluoromethyl)phenyl]urea hydrochloride
• Synonyms: 4-[3-(Trifluoromethyl)phenyl]semicarbazide hydrochloride 97%

Database IDs

• MDL Number: MFCD00060558
• PubChem SID: 162086973
• PubChem CID: 2777697

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

Safety Information

• Storage Warning: Irritant