5-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-indole

• ChemBase ID: 828263
• Molecular Formular: C13H8F3N3
• Molecular Mass: 263.2179296
• Monoisotopic Mass: 263.06703193
• SMILES: n1c(c2cc3c([nH]cc3)cc2)nccc1C(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)c1ccc2c(c1)cc[nH]2)(F)F
• InChI: InChI=1S/C13H8F3N3/c14-13(15,16)11-4-6-18-12(19-11)9-1-2-10-8(7-9)3-5-17-10/h1-7,17H
• InChIKey: BGACFQHNNKBNOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-indole
• IUPAC Traditional name: 5-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-indole
• Synonyms: 5-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.85208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7826786
• LogD (pH = 7.4): 3.782698
• Log P: 3.7826982
• Molar Refractivity: 74.8216 cm^3
• Polarizability: 24.972284 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -3.45
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1