5-[6-(trifluoromethyl)pyridin-2-yl]pyrimidine

• ChemBase ID: 566036
• Molecular Formular: C10H6F3N3
• Molecular Mass: 225.1699496
• Monoisotopic Mass: 225.05138187
• SMILES: n1c(C(F)(F)F)cccc1c1cncnc1
• Canonical SMILES: FC(c1cccc(n1)c1cncnc1)(F)F
• InChI: InChI=1S/C10H6F3N3/c11-10(12,13)9-3-1-2-8(16-9)7-4-14-6-15-5-7/h1-6H
• InChIKey: ALNRXCMBMHEQED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(trifluoromethyl)pyridin-2-yl]pyrimidine
• IUPAC Traditional name: 5-[6-(trifluoromethyl)pyridin-2-yl]pyrimidine
• Synonyms: 5-[6-(trifluoromethyl)pyridin-2-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.128828
• LogD (pH = 7.4): 2.1288373
• Log P: 2.1288376
• Molar Refractivity: 50.9313 cm^3
• Polarizability: 19.65806 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.38
• LOG S: -2.02
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1