4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 93507
• Molecular Formular: C11H8F3N3
• Molecular Mass: 239.1965296
• Monoisotopic Mass: 239.06703193
• SMILES: n1c(nc(cc1C(F)(F)F)c1ccccc1)N
• Canonical SMILES: Nc1nc(cc(n1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C11H8F3N3/c12-11(13,14)9-6-8(16-10(15)17-9)7-4-2-1-3-5-7/h1-6H,(H2,15,16,17)
• InChIKey: ZHXBPRJAAQLLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: 2-Amino-4-phenyl-6-(trifluoromethyl)pyrimidine 97%; 4-phenyl-6-(trifluoromethyl)-2-pyrimidinylamine

Database IDs

• CAS Number: 26974-09-4
• MDL Number: MFCD00160461
• PubChem SID: 162080192
• PubChem CID: 617433

CALCULATED PROPERTIES

• Acid pKa: 16.066309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1959786
• LogD (pH = 7.4): 3.196365
• Log P: 3.1963701
• Molar Refractivity: 57.7346 cm^3
• Polarizability: 21.646772 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%