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

• ChemBase ID: 96754
• Molecular Formular: C12H6Cl2FNO2
• Molecular Mass: 286.0859432
• Monoisotopic Mass: 284.97596202
• SMILES: n1c(c(cc(c1Cl)F)C(=O)Oc1ccccc1)Cl
• Canonical SMILES: O=C(c1cc(F)c(nc1Cl)Cl)Oc1ccccc1
• InChI: InChI=1S/C12H6Cl2FNO2/c13-10-8(6-9(15)11(14)16-10)12(17)18-7-4-2-1-3-5-7/h1-6H
• InChIKey: JLXLKHXCSJIIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01934917
• PubChem SID: 162083403
• PubChem CID: 737299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2081547
• LogD (pH = 7.4): 4.2081547
• Log P: 4.2081547
• Molar Refractivity: 67.6526 cm^3
• Polarizability: 25.32132 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true