2-chloro-4-[6-(trifluoromethyl)pyridin-3-yl]benzamide

• ChemBase ID: 512890
• Molecular Formular: C13H8ClF3N2O
• Molecular Mass: 300.6636296
• Monoisotopic Mass: 300.02772523
• SMILES: c1(c(cc(c2cnc(C(F)(F)F)cc2)cc1)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(cc1Cl)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C13H8ClF3N2O/c14-10-5-7(1-3-9(10)12(18)20)8-2-4-11(19-6-8)13(15,16)17/h1-6H,(H2,18,20)
• InChIKey: PENYHQIGNAJCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[6-(trifluoromethyl)pyridin-3-yl]benzamide
• IUPAC Traditional name: 2-chloro-4-[6-(trifluoromethyl)pyridin-3-yl]benzamide
• Synonyms: 2-chloro-4-[6-(trifluoromethyl)pyridin-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.016875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1211689
• LogD (pH = 7.4): 3.1211834
• Log P: 3.1211824
• Molar Refractivity: 68.5222 cm^3
• Polarizability: 26.208723 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.63
• LOG S: -3.64
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3