6,7-dimethyl-2-(3,3,3-trifluoropropyl)-1H-1,3-benzodiazole

• ChemBase ID: 354473
• Molecular Formular: C12H13F3N2
• Molecular Mass: 242.2402296
• Monoisotopic Mass: 242.10308309
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCC(F)(F)F
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CCC(F)(F)F
• InChI: InChI=1S/C12H13F3N2/c1-7-3-4-9-11(8(7)2)17-10(16-9)5-6-12(13,14)15/h3-4H,5-6H2,1-2H3,(H,16,17)
• InChIKey: YILZTEIRIPQTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-2-(3,3,3-trifluoropropyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4,5-dimethyl-2-(3,3,3-trifluoropropyl)-3H-1,3-benzodiazole
• Synonyms: 6,7-dimethyl-2-(3,3,3-trifluoropropyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.04949
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.629447
• LogD (pH = 7.4): 3.637592
• Log P: 3.7446775
• Molar Refractivity: 59.5028 cm^3
• Polarizability: 22.776442 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.25
• LOG S: -3.74
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2