2-(2H-1,3-benzodioxol-5-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase ID: 379586
• Molecular Formular: C14H11F3N2O2
• Molecular Mass: 296.2445496
• Monoisotopic Mass: 296.07726226
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1cc2c(OCO2)cc1
• Canonical SMILES: FC(CCc1ccnc(n1)c1ccc2c(c1)OCO2)(F)F
• InChI: InChI=1S/C14H11F3N2O2/c15-14(16,17)5-3-10-4-6-18-13(19-10)9-1-2-11-12(7-9)21-8-20-11/h1-2,4,6-7H,3,5,8H2
• InChIKey: VFXGVJSXBRVTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4508922
• LogD (pH = 7.4): 3.451258
• Log P: 3.4512625
• Molar Refractivity: 78.503 cm^3
• Polarizability: 26.029243 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -3.72
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 3