5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 755008
• Molecular Formular: C14H12F3N3
• Molecular Mass: 279.2603896
• Monoisotopic Mass: 279.09833206
• SMILES: c1(nc(C(F)(F)F)ccn1)c1c2c(CNCC2)ccc1
• Canonical SMILES: FC(c1ccnc(n1)c1cccc2c1CCNC2)(F)F
• InChI: InChI=1S/C14H12F3N3/c15-14(16,17)12-5-7-19-13(20-12)11-3-1-2-9-8-18-6-4-10(9)11/h1-3,5,7,18H,4,6,8H2
• InChIKey: DYIWCCVMMRHVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0184339
• LogD (pH = 7.4): 1.3082454
• Log P: 3.2194116
• Molar Refractivity: 80.2927 cm^3
• Polarizability: 26.06146 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -2.0
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1