2-chloro-5-iodo-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 801173
• Molecular Formular: C5HClF3IN2
• Molecular Mass: 308.4275196
• Monoisotopic Mass: 307.88250838
• SMILES: c1(c(nc(nc1)Cl)C(F)(F)F)I
• Canonical SMILES: Clc1ncc(c(n1)C(F)(F)F)I
• InChI: InChI=1S/C5HClF3IN2/c6-4-11-1-2(10)3(12-4)5(7,8)9/h1H
• InChIKey: FNLLTDZRPSTSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-iodo-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-chloro-5-iodo-4-(trifluoromethyl)pyrimidine
• Synonyms: 2-CHLORO-5-IODO-4-(TRIFLUOROMETHYL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.150929
• LogD (pH = 7.4): 3.150929
• Log P: 3.150929
• Molar Refractivity: 47.1851 cm^3
• Polarizability: 17.772312 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%