4-(difluoromethyl)-2-ethynylpyrimidine; fluoromethane

• ChemBase ID: 814021
• Molecular Formular: C8H7F3N2
• Molecular Mass: 188.1497896
• Monoisotopic Mass: 188.05613289
• SMILES: c1c(nc(nc1)C#C)C(F)F.CF
• Canonical SMILES: C#Cc1nccc(n1)C(F)F.CF
• InChI: InChI=1S/C7H4F2N2.CH3F/c1-2-6-10-4-3-5(11-6)7(8)9;1-2/h1,3-4,7H;1H3
• InChIKey: SRRGCZBPWAVTRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethyl)-2-ethynylpyrimidine; fluoromethane
• IUPAC Traditional name: 4-(difluoromethyl)-2-ethynylpyrimidine; fluoromethane
• Synonyms: 4-(difluoromethyl)-2-ethynylpyrimidine compound with fluoromethane (1:1)

Database IDs

• CAS Number: 1196153-69-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3945532
• LogD (pH = 7.4): 1.3945556
• Log P: 1.3945556
• Molar Refractivity: 32.2858 cm^3
• Polarizability: 12.5410385 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%