2-(chloromethyl)-4,6-bis(trifluoromethyl)pyrimidine

• ChemBase ID: 803883
• Molecular Formular: C7H3ClF6N2
• Molecular Mass: 264.5555392
• Monoisotopic Mass: 263.98889511
• SMILES: c1c(nc(nc1C(F)(F)F)CCl)C(F)(F)F
• Canonical SMILES: ClCc1nc(cc(n1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H3ClF6N2/c8-2-5-15-3(6(9,10)11)1-4(16-5)7(12,13)14/h1H,2H2
• InChIKey: AQSJBMXDBFCGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4,6-bis(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-4,6-bis(trifluoromethyl)pyrimidine
• Synonyms: 2-(CHLOROMETHYL)-4,6-BIS(TRIFLUOROMETHYL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6627772
• LogD (pH = 7.4): 3.6627772
• Log P: 3.6627772
• Molar Refractivity: 43.3033 cm^3
• Polarizability: 15.514521 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%