6-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylpyridazin-3-amine

• ChemBase ID: 359407
• Molecular Formular: C12H9F4N3
• Molecular Mass: 271.2135728
• Monoisotopic Mass: 271.07326018
• SMILES: C(c1cc(c2nnc(NC)cc2)cc(c1)F)(F)(F)F
• Canonical SMILES: CNc1ccc(nn1)c1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F4N3/c1-17-11-3-2-10(18-19-11)7-4-8(12(14,15)16)6-9(13)5-7/h2-6H,1H3,(H,17,19)
• InChIKey: JNJBXMPNBYPAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylpyridazin-3-amine
• IUPAC Traditional name: 6-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylpyridazin-3-amine
• Synonyms: 6-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylpyridazin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8887687
• LogD (pH = 7.4): 2.896565
• Log P: 2.896665
• Molar Refractivity: 65.226 cm^3
• Polarizability: 23.269224 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.75
• LOG S: -3.53
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3