2-(2-chloro-4-fluorophenyl)pyridine-3-carbonitrile

• ChemBase ID: 702054
• Molecular Formular: C12H6ClFN2
• Molecular Mass: 232.6408432
• Monoisotopic Mass: 232.0203541
• SMILES: c1(c2c(C#N)cccn2)c(cc(cc1)F)Cl
• Canonical SMILES: N#Cc1cccnc1c1ccc(cc1Cl)F
• InChI: InChI=1S/C12H6ClFN2/c13-11-6-9(14)3-4-10(11)12-8(7-15)2-1-5-16-12/h1-6H
• InChIKey: FAMIOLIBXWTHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenyl)pyridine-3-carbonitrile
• Synonyms: 2-(2-chloro-4-fluorophenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3914871
• LogD (pH = 7.4): 3.391492
• Log P: 3.391492
• Molar Refractivity: 59.4081 cm^3
• Polarizability: 23.745798 Å^3
• Polar Surface Area: 36.68 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 2
• H Donor: 0
• Log P: 2.2
• LOG S: -3.04
• Polar Surface Area: 36.68 Å^2