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

• ChemBase ID: 666823
• Molecular Formular: C12H6ClFN2
• Molecular Mass: 232.6408432
• Monoisotopic Mass: 232.0203541
• SMILES: c1(c2c(C#N)cccn2)c(c(Cl)ccc1)F
• Canonical SMILES: N#Cc1cccnc1c1cccc(c1F)Cl
• InChI: InChI=1S/C12H6ClFN2/c13-10-5-1-4-9(11(10)14)12-8(7-15)3-2-6-16-12/h1-6H
• InChIKey: WAXZNEXJWCHCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.39149
• LogD (pH = 7.4): 3.391492
• Log P: 3.391492
• Molar Refractivity: 59.4081 cm^3
• Polarizability: 23.762781 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.41
• LOG S: -4.08
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1