[(2,6-difluorophenyl)methylidene]amino 2-chloropyridine-3-carboxylate

• ChemBase ID: 96375
• Molecular Formular: C13H7ClF2N2O2
• Molecular Mass: 296.6566864
• Monoisotopic Mass: 296.01641159
• SMILES: N(=C\c1c(cccc1F)F)/OC(=O)c1cccnc1Cl
• Canonical SMILES: O=C(c1cccnc1Cl)O/N=C/c1c(F)cccc1F
• InChI: InChI=1S/C13H7ClF2N2O2/c14-12-8(3-2-6-17-12)13(19)20-18-7-9-10(15)4-1-5-11(9)16/h1-7H
• InChIKey: JNWLOUJCADJTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,6-difluorophenyl)methylidene]amino 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: [(2,6-difluorophenyl)methylidene]amino 2-chloropyridine-3-carboxylate
• Synonyms: 2-chloro-3-[({[(2,6-difluorophenyl)methylene]amino}oxy)carbonyl]pyridine

Database IDs

• MDL Number: MFCD02090151
• PubChem SID: 162083024
• PubChem CID: 9582323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.784248
• LogD (pH = 7.4): 3.7842486
• Log P: 3.7842486
• Molar Refractivity: 70.4277 cm^3
• Polarizability: 25.659279 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true