1-[(2-chloro-4-fluorophenyl)methyl]azonan-2-one

• ChemBase ID: 696446
• Molecular Formular: C15H19ClFNO
• Molecular Mass: 283.7688632
• Monoisotopic Mass: 283.11392013
• SMILES: N1(C(=O)CCCCCCC1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCCCCCCC1=O
• InChI: InChI=1S/C15H19ClFNO/c16-14-10-13(17)8-7-12(14)11-18-9-5-3-1-2-4-6-15(18)19/h7-8,10H,1-6,9,11H2
• InChIKey: FIGKTXNFAGUWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]azonan-2-one
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]azonan-2-one
• Synonyms: 1-(2-chloro-4-fluorobenzyl)azonan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.893561
• LogD (pH = 7.4): 3.8935611
• Log P: 3.8935611
• Molar Refractivity: 75.1924 cm^3
• Polarizability: 28.931837 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.71
• LOG S: -4.44
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2