2-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile

• ChemBase ID: 779421
• Molecular Formular: C13H7F3N2O
• Molecular Mass: 264.2026896
• Monoisotopic Mass: 264.05104751
• SMILES: c1(c2c(C#N)cccn2)c(OC(F)(F)F)cccc1
• Canonical SMILES: N#Cc1cccnc1c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H7F3N2O/c14-13(15,16)19-11-6-2-1-5-10(11)12-9(8-17)4-3-7-18-12/h1-7H
• InChIKey: ZBMDXBLRDIARLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[2-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
• Synonyms: 2-[2-(trifluoromethoxy)phenyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.075854
• LogD (pH = 7.4): 4.0758567
• Log P: 4.0758567
• Molar Refractivity: 57.4572 cm^3
• Polarizability: 23.930883 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.94
• LOG S: -3.9
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2