2,6-dimethylphenyl 2,6-dichloro-5-fluoropyridine-3-carboxylate

• ChemBase ID: 96755
• Molecular Formular: C14H10Cl2FNO2
• Molecular Mass: 314.1391032
• Monoisotopic Mass: 313.00726215
• SMILES: n1c(c(cc(c1Cl)F)C(=O)Oc1c(cccc1C)C)Cl
• Canonical SMILES: O=C(c1cc(F)c(nc1Cl)Cl)Oc1c(C)cccc1C
• InChI: InChI=1S/C14H10Cl2FNO2/c1-7-4-3-5-8(2)11(7)20-14(19)9-6-10(17)13(16)18-12(9)15/h3-6H,1-2H3
• InChIKey: LOFOCNHDNDBHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylphenyl 2,6-dichloro-5-fluoropyridine-3-carboxylate
• IUPAC Traditional name: 2,6-dimethylphenyl 2,6-dichloro-5-fluoropyridine-3-carboxylate
• Synonyms: 2,6-dimethylphenyl 2,6-dichloro-5-fluoronicotinate

Database IDs

• MDL Number: MFCD01934919
• PubChem SID: 162083404
• PubChem CID: 2782041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2349973
• LogD (pH = 7.4): 5.2349973
• Log P: 5.2349973
• Molar Refractivity: 77.735 cm^3
• Polarizability: 28.819061 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false