3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole

• ChemBase ID: 580351
• Molecular Formular: C15H12F3N3
• Molecular Mass: 291.2710896
• Monoisotopic Mass: 291.09833206
• SMILES: c1(c2nc(ccn2)CCC(F)(F)F)c[nH]c2c1cccc2
• Canonical SMILES: FC(CCc1ccnc(n1)c1c[nH]c2c1cccc2)(F)F
• InChI: InChI=1S/C15H12F3N3/c16-15(17,18)7-5-10-6-8-19-14(21-10)12-9-20-13-4-2-1-3-11(12)13/h1-4,6,8-9,20H,5,7H2
• InChIKey: AETUOXLDNGDRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole
• IUPAC Traditional name: 3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole
• Synonyms: 3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.633536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8832273
• LogD (pH = 7.4): 3.8833606
• Log P: 3.8833628
• Molar Refractivity: 83.8226 cm^3
• Polarizability: 28.573145 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.27
• LOG S: -4.12
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3