5-iodo-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 292265
• Molecular Formular: C5H2F3IN2
• Molecular Mass: 273.9824596
• Monoisotopic Mass: 273.92148073
• SMILES: FC(F)(F)c1c(I)cncn1
• Canonical SMILES: Ic1cncnc1C(F)(F)F
• InChI: InChI=1S/C5H2F3IN2/c6-5(7,8)4-3(9)1-10-2-11-4/h1-2H
• InChIKey: VYPHMHFPOFIMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 5-iodo-4-(trifluoromethyl)pyrimidine
• Synonyms: 5-Iodo-4-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 1260843-81-9
• PubChem SID: 180677796
• PubChem CID: 70701093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.242377
• LogD (pH = 7.4): 2.2423787
• Log P: 2.2423787
• Molar Refractivity: 41.6865 cm^3
• Polarizability: 15.647418 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%