methyl 3-[6-(trifluoromethyl)pyridin-2-yl]benzoate

• ChemBase ID: 677058
• Molecular Formular: C14H10F3NO2
• Molecular Mass: 281.2299096
• Monoisotopic Mass: 281.06636323
• SMILES: n1c(C(F)(F)F)cccc1c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO2/c1-20-13(19)10-5-2-4-9(8-10)11-6-3-7-12(18-11)14(15,16)17/h2-8H,1H3
• InChIKey: MCTRAALDSMDXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[6-(trifluoromethyl)pyridin-2-yl]benzoate
• IUPAC Traditional name: methyl 3-[6-(trifluoromethyl)pyridin-2-yl]benzoate
• Synonyms: methyl 3-[6-(trifluoromethyl)pyridin-2-yl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.055818
• LogD (pH = 7.4): 4.0558248
• Log P: 4.0558248
• Molar Refractivity: 66.2923 cm^3
• Polarizability: 25.821157 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.75
• LOG S: -4.46
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3