4,4,4-trifluoro-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]butan-1-one

• ChemBase ID: 648737
• Molecular Formular: C15H15F4N3O
• Molecular Mass: 329.2927128
• Monoisotopic Mass: 329.115125
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCC(F)(F)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H15F4N3O/c16-9-3-4-10-11(8-9)21-14(20-10)12-2-1-7-22(12)13(23)5-6-15(17,18)19/h3-4,8,12H,1-2,5-7H2,(H,20,21)
• InChIKey: JREFBPQHYFGEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]butan-1-one
• Synonyms: 5-fluoro-2-[1-(4,4,4-trifluorobutanoyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4874601
• LogD (pH = 7.4): 2.595073
• Log P: 2.5966833
• Molar Refractivity: 74.6233 cm^3
• Polarizability: 28.865316 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.41
• LOG S: -3.66
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4