6-methyl-3-[4-(trifluoromethoxy)phenyl]pyridin-2-amine

• ChemBase ID: 608715
• Molecular Formular: C13H11F3N2O
• Molecular Mass: 268.2344496
• Monoisotopic Mass: 268.08234764
• SMILES: c1(nc(ccc1c1ccc(OC(F)(F)F)cc1)C)N
• Canonical SMILES: Cc1ccc(c(n1)N)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H11F3N2O/c1-8-2-7-11(12(17)18-8)9-3-5-10(6-4-9)19-13(14,15)16/h2-7H,1H3,(H2,17,18)
• InChIKey: RARIHCQJWAPPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
• IUPAC Traditional name: 6-methyl-3-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
• Synonyms: 6-methyl-3-[4-(trifluoromethoxy)phenyl]pyridin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.87
• LOG S: -4.46
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.1977887
• LogD (pH = 7.4): 3.5113955
• Log P: 3.730812
• Molar Refractivity: 61.713 cm^3
• Polarizability: 24.96821 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3