3-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyridazine

• ChemBase ID: 385008
• Molecular Formular: C12H8ClF3N2
• Molecular Mass: 272.6535296
• Monoisotopic Mass: 272.03281061
• SMILES: c1(C(F)(F)F)cc(c2nnc(cc2)C)ccc1Cl
• Canonical SMILES: Cc1ccc(nn1)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C12H8ClF3N2/c1-7-2-5-11(18-17-7)8-3-4-10(13)9(6-8)12(14,15)16/h2-6H,1H3
• InChIKey: AJWLVLSAEPDLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyridazine
• IUPAC Traditional name: 3-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyridazine
• Synonyms: 3-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4206352
• LogD (pH = 7.4): 3.4221234
• Log P: 3.4221425
• Molar Refractivity: 63.8986 cm^3
• Polarizability: 24.194649 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -3.99
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2