2-(trifluoromethyl)pyrimidine-4,5-diamine

• ChemBase ID: 804222
• Molecular Formular: C5H5F3N4
• Molecular Mass: 178.1152096
• Monoisotopic Mass: 178.04663084
• SMILES: c1(c(nc(nc1)C(F)(F)F)N)N
• Canonical SMILES: Nc1cnc(nc1N)C(F)(F)F
• InChI: InChI=1S/C5H5F3N4/c6-5(7,8)4-11-1-2(9)3(10)12-4/h1H,9H2,(H2,10,11,12)
• InChIKey: JIMAHMXSFTXDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyrimidine-4,5-diamine
• IUPAC Traditional name: 2-(trifluoromethyl)pyrimidine-4,5-diamine
• Synonyms: 2-(TRIFLUOROMETHYL)PYRIMIDINE-4,5-DIAMINE

CALCULATED PROPERTIES

• Polarizability: 12.343598 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.68422383
• LogD (pH = 7.4): 0.68437904
• Log P: 0.684381
• Molar Refractivity: 38.0712 cm^3

PROPERTIES

Product Information

• Purity: 98%